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

C23H22N4O3S — CID 136885156

IUPAC(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H22N4O3S/c1-2-14-8-10-16(11-9-14)24-21(29)17-12-18(28)25-20-19(17)22(30)27-23(26-20)31-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t17-/m0/s1
InChIKeyWSQCRVGBEPBPOZ-KRWDZBQOSA-N
MW434.52 g/mol
LogP3.69
Rot. Bonds6

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

(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885156) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885156
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H22N4O3S/c1-2-14-8-10-16(11-9-14)24-21(29)17-12-18(28)25-20-19(17)22(30)27-23(26-20)31-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t17-/m0/s1
InChIKeyWSQCRVGBEPBPOZ-KRWDZBQOSA-N
XLogP3.69
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(5R)-2-benzylsulfanyl-N-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885142
(5S)-2-benzylsulfanyl-N-(3-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885134
(5S)-N-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885216
(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
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986539
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986720
N-(3,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986831
(5R)-N-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885409
(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885225

Frequently Asked Questions

What is the IUPAC name of (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885156) is (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WSQCRVGBEPBPOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-14-8-10-16(11-9-14)24-21(29)17-12-18(28)25-20-19(17)22(30)27-23(26-20)31-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t17-/m0/s1.
What are the key properties of (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).