Molecular properties
- Formula
- C21H22N4O6S
- Molar mass
- 458.50 g·mol−1
- Exact mass
- 458.1260 Da
- 13
- PubChem CID
- 135400182
Molecule record
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
C21H22N4O6S
458.50 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Amide
Aromatic ring
Carboxylic acid
Secondary amine
Tertiary amine
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
- 112887-68-0
- D-1694
- D1694
- DTXCID8026482
- DTXSID0046482
- FCB9EGG971
- ICI-D-1694
Show all 24 synonyms
- ICI-D1694
- KS-5069
- L-Glutamic acid, N-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-
- L01BA03
- MFCD00864168
- N-(5-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thenoyl)-L-glutamic acid
- N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid
- NSC-639186
- RALTITREXED [WHO-DD]
- Raltitrexed
- RefChem:930549
- UNII-FCB9EGG971
- ZD-16
- ZD-1694
- ZD1694
- raltitrexedum
Structure identifiers
- Canonical SMILES
- Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Isomeric SMILES
- CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
- InChI
- InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
- InChIKey
- IVTVGDXNLFLDRM-HNNXBMFYSA-N
- PubChem CID
- 135400182
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.