(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide

C21H16Cl2N4O3S — CID 135938011

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H16Cl2N4O3S/c1-11(19(28)25-16-9-14(23)7-8-17(16)30-2)31-21-26-18(15(10-24)20(29)27-21)12-3-5-13(22)6-4-12/h3-9,11H,1-2H3,(H,25,28)(H,26,27,29)/t11-/m0/s1
InChIKeyUHECMLGWGICZEF-NSHDSACASA-N
MW475.36 g/mol
LogP4.74
Rot. Bonds6

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 135938011) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID135938011
Molecular FormulaC21H16Cl2N4O3S
Molecular Weight475.36 g/mol
Exact Mass474.03
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H16Cl2N4O3S/c1-11(19(28)25-16-9-14(23)7-8-17(16)30-2)31-21-26-18(15(10-24)20(29)27-21)12-3-5-13(22)6-4-12/h3-9,11H,1-2H3,(H,25,28)(H,26,27,29)/t11-/m0/s1
InChIKeyUHECMLGWGICZEF-NSHDSACASA-N
XLogP4.74
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23858757
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552557
(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 135938003
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 135938011) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is UHECMLGWGICZEF-NSHDSACASA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c1-11(19(28)25-16-9-14(23)7-8-17(16)30-2)31-21-26-18(15(10-24)20(29)27-21)12-3-5-13(22)6-4-12/h3-9,11H,1-2H3,(H,25,28)(H,26,27,29)/t11-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 475.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 135938011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).