3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid

C18H16ClN3O4S — CID 167835581

IUPAC3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H16ClN3O4S/c1-9-14-17(20-8-22(2)18(14)26)27-15(9)16(25)21-12(7-13(23)24)10-3-5-11(19)6-4-10/h3-6,8,12H,7H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOVUTXIHBDGOKFX-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.90
Rot. Bonds5

About 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid

3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid (PubChem CID 167835581) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
PubChem CID167835581
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H16ClN3O4S/c1-9-14-17(20-8-22(2)18(14)26)27-15(9)16(25)21-12(7-13(23)24)10-3-5-11(19)6-4-10/h3-6,8,12H,7H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOVUTXIHBDGOKFX-UHFFFAOYSA-N
XLogP2.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

N-(1,3-diphenylpropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55810563
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36667289
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51497926
3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55413345
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 60537997

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid (CID 167835581) is 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid is Cc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The InChIKey is OVUTXIHBDGOKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-9-14-17(20-8-22(2)18(14)26)27-15(9)16(25)21-12(7-13(23)24)10-3-5-11(19)6-4-10/h3-6,8,12H,7H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid has a molecular weight of 405.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 167835581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).