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

C22H19FN4O3S — CID 136885225

IUPAC(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)c1
InChIInChI=1S/C22H19FN4O3S/c1-12-4-2-5-13(8-12)11-31-22-26-19-18(21(30)27-22)16(10-17(28)25-19)20(29)24-15-7-3-6-14(23)9-15/h2-9,16H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m0/s1
InChIKeyFUMLGKIUYDQBDE-INIZCTEOSA-N
MW438.48 g/mol
LogP3.57
Rot. Bonds5

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

(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885225) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885225
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)c1
InChIInChI=1S/C22H19FN4O3S/c1-12-4-2-5-13(8-12)11-31-22-26-19-18(21(30)27-22)16(10-17(28)25-19)20(29)24-15-7-3-6-14(23)9-15/h2-9,16H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m0/s1
InChIKeyFUMLGKIUYDQBDE-INIZCTEOSA-N
XLogP3.57
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986699
(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
(5S)-N-(3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885247
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885238
(5S)-N-(3-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885050
(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-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885140
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885565
(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885156
(5S)-N-(3-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884909

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885225) is (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)c1.
What is the InChIKey of (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FUMLGKIUYDQBDE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-12-4-2-5-13(8-12)11-31-22-26-19-18(21(30)27-22)16(10-17(28)25-19)20(29)24-15-7-3-6-14(23)9-15/h2-9,16H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m0/s1.
What are the key properties of (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).