2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide

C31H26N4O3S — CID 139237348

IUPAC2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)C(Sc1nc2nc(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c2c(=O)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H26N4O3S/c1-18-9-13-21(14-10-18)24-17-25(22-15-11-19(2)12-16-22)33-28-26(24)29(37)35-31(34-28)39-27(20(3)36)30(38)32-23-7-5-4-6-8-23/h4-17,27H,1-3H3,(H,32,38)(H,33,34,35,37)
InChIKeyIIERKHWZHWIREB-UHFFFAOYSA-N
MW534.64 g/mol
LogP5.96
Rot. Bonds7

About 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide

2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (PubChem CID 139237348) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
PubChem CID139237348
Molecular FormulaC31H26N4O3S
Molecular Weight534.64 g/mol
Exact Mass534.17
IUPAC Name2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)C(Sc1nc2nc(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c2c(=O)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H26N4O3S/c1-18-9-13-21(14-10-18)24-17-25(22-15-11-19(2)12-16-22)33-28-26(24)29(37)35-31(34-28)39-27(20(3)36)30(38)32-23-7-5-4-6-8-23/h4-17,27H,1-3H3,(H,32,38)(H,33,34,35,37)
InChIKeyIIERKHWZHWIREB-UHFFFAOYSA-N
XLogP5.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Methylsulfanyl-3-o-tolyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinolin-4-one
CID 929434
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 1213138
2-[(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-N-phenylacetamide
CID 1949422
N-Naphthalen-1-yl-2-(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-acetamide
CID 1989175
2-(4-Oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 3493227
N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135416637
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio]ethanone
CID 135423599
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-1H-pyrido[2,3-d]pyrimidin-4-one
CID 135433270
2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)-N-phenylacetamide
CID 135450655
N-[4-(Dimethylamino)phenyl]-2-({4-hydroxy-5,7-dimethylpyrido[2,3-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135467387
Ethanone, 2-(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-ylsulfanyl)-1-(4-isopropylphenyl)-
CID 135469023

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (CID 139237348) is 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is CC(=O)C(Sc1nc2nc(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c2c(=O)[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The InChIKey is IIERKHWZHWIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-18-9-13-21(14-10-18)24-17-25(22-15-11-19(2)12-16-22)33-28-26(24)29(37)35-31(34-28)39-27(20(3)36)30(38)32-23-7-5-4-6-8-23/h4-17,27H,1-3H3,(H,32,38)(H,33,34,35,37).
What are the key properties of 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide has a molecular weight of 534.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-bis(4-methylphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 139237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).