(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H15ClF2N4O3S — CID 136885518

IUPAC(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cc(F)cc(F)c2)c2c(nc(SCc3ccccc3Cl)[nH]c2=O)N1
InChIInChI=1S/C21H15ClF2N4O3S/c22-15-4-2-1-3-10(15)9-32-21-27-18-17(20(31)28-21)14(8-16(29)26-18)19(30)25-13-6-11(23)5-12(24)7-13/h1-7,14H,8-9H2,(H,25,30)(H2,26,27,28,29,31)/t14-/m1/s1
InChIKeyGJJHFVHCYZYRIX-CQSZACIVSA-N
MW476.89 g/mol
LogP4.06
Rot. Bonds5

About (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885518) has the molecular formula C21H15ClF2N4O3S and a molecular weight of 476.89 g/mol. Its IUPAC name is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885518
Molecular FormulaC21H15ClF2N4O3S
Molecular Weight476.89 g/mol
Exact Mass476.05
IUPAC Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cc(F)cc(F)c2)c2c(nc(SCc3ccccc3Cl)[nH]c2=O)N1
InChIInChI=1S/C21H15ClF2N4O3S/c22-15-4-2-1-3-10(15)9-32-21-27-18-17(20(31)28-21)14(8-16(29)26-18)19(30)25-13-6-11(23)5-12(24)7-13/h1-7,14H,8-9H2,(H,25,30)(H2,26,27,28,29,31)/t14-/m1/s1
InChIKeyGJJHFVHCYZYRIX-CQSZACIVSA-N
XLogP4.06
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885409
(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-(5-fluoro-2-methylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885529
(5R)-2-benzylsulfanyl-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885140
(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885225
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986720
N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678
(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885178
(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
N-(2-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986686
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885518) is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@@H](C(=O)Nc2cc(F)cc(F)c2)c2c(nc(SCc3ccccc3Cl)[nH]c2=O)N1.
What is the InChIKey of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is GJJHFVHCYZYRIX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3S/c22-15-4-2-1-3-10(15)9-32-21-27-18-17(20(31)28-21)14(8-16(29)26-18)19(30)25-13-6-11(23)5-12(24)7-13/h1-7,14H,8-9H2,(H,25,30)(H2,26,27,28,29,31)/t14-/m1/s1.
What are the key properties of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 476.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).