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

C22H19FN4O3S — CID 135986851

IUPAC2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)cc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C22H19FN4O3S/c1-12-7-8-14(23)9-16(12)24-20(29)15-10-17(28)25-19-18(15)21(30)27-22(26-19)31-11-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30)
InChIKeyZYPXNNAYZNADAM-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.57
Rot. Bonds5

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

2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135986851) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135986851
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)cc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C22H19FN4O3S/c1-12-7-8-14(23)9-16(12)24-20(29)15-10-17(28)25-19-18(15)21(30)27-22(26-19)31-11-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30)
InChIKeyZYPXNNAYZNADAM-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135986851) is 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(F)cc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZYPXNNAYZNADAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-12-7-8-14(23)9-16(12)24-20(29)15-10-17(28)25-19-18(15)21(30)27-22(26-19)31-11-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,24,29)(H2,25,26,27,28,30).
What are the key properties of 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-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 2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135986851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).