(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C18H16ClFN4O2S — CID 135938075

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)nc2n1
InChIInChI=1S/C18H16ClFN4O2S/c1-8-6-9(2)21-15-14(8)17(26)24-18(23-15)27-10(3)16(25)22-13-5-4-11(19)7-12(13)20/h4-7,10H,1-3H3,(H,22,25)(H,21,23,24,26)/t10-/m0/s1
InChIKeyCCJNKVRRPAGTGI-JTQLQIEISA-N
MW406.87 g/mol
LogP3.85
Rot. Bonds4

About (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135938075) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135938075
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)nc2n1
InChIInChI=1S/C18H16ClFN4O2S/c1-8-6-9(2)21-15-14(8)17(26)24-18(23-15)27-10(3)16(25)22-13-5-4-11(19)7-12(13)20/h4-7,10H,1-3H3,(H,22,25)(H,21,23,24,26)/t10-/m0/s1
InChIKeyCCJNKVRRPAGTGI-JTQLQIEISA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135877142
(2R)-N-(4-acetylphenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135926190
N-(2,5-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
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N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3566503
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512560
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 135671583
(2S)-N-(4-chloro-2-fluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889751
(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 135938075) is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)nc2n1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is CCJNKVRRPAGTGI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c1-8-6-9(2)21-15-14(8)17(26)24-18(23-15)27-10(3)16(25)22-13-5-4-11(19)7-12(13)20/h4-7,10H,1-3H3,(H,22,25)(H,21,23,24,26)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 406.87 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135938075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).