(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C17H15ClN4O3S — CID 136885091

IUPAC(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C17H15ClN4O3S/c1-2-7-26-17-21-14-13(16(25)22-17)11(8-12(23)20-14)15(24)19-10-5-3-9(18)4-6-10/h2-6,11H,1,7-8H2,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1
InChIKeyIQRFIEXYQCATSW-NSHDSACASA-N
MW390.85 g/mol
LogP2.77
Rot. Bonds5

About (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885091) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885091
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C17H15ClN4O3S/c1-2-7-26-17-21-14-13(16(25)22-17)11(8-12(23)20-14)15(24)19-10-5-3-9(18)4-6-10/h2-6,11H,1,7-8H2,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1
InChIKeyIQRFIEXYQCATSW-NSHDSACASA-N
XLogP2.77
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136860106
(5R)-2-benzylsulfanyl-N-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885142
(5R)-N-(2,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136860108
N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986646
(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885108
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986539
N-(4-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986524
(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885156
(5R)-2-benzylsulfanyl-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885140
(5R)-2-butylsulfanyl-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885006
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885091) is (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is IQRFIEXYQCATSW-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-2-7-26-17-21-14-13(16(25)22-17)11(8-12(23)20-14)15(24)19-10-5-3-9(18)4-6-10/h2-6,11H,1,7-8H2,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1.
What are the key properties of (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 390.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).