N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C20H15ClN4O4S — CID 41473713

IUPACN-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2Cl)NC(=O)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN4O4S/c21-16-6-1-2-7-17(16)23-19(27)11-30-20-15(10-22)14(9-18(26)24-20)12-4-3-5-13(8-12)25(28)29/h1-8,14H,9,11H2,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyLMXDDLPHNPIDQO-AWEZNQCLSA-N
MW442.88 g/mol
LogP3.96
Rot. Bonds6

About N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 41473713) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID41473713
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC NameN-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2Cl)NC(=O)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN4O4S/c21-16-6-1-2-7-17(16)23-19(27)11-30-20-15(10-22)14(9-18(26)24-20)12-4-3-5-13(8-12)25(28)29/h1-8,14H,9,11H2,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyLMXDDLPHNPIDQO-AWEZNQCLSA-N
XLogP3.96
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2941781
2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498066
2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42485997
2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4307749
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126323740
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126317281
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1315413
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 41473713) is N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2ccccc2Cl)NC(=O)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is LMXDDLPHNPIDQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c21-16-6-1-2-7-17(16)23-19(27)11-30-20-15(10-22)14(9-18(26)24-20)12-4-3-5-13(8-12)25(28)29/h1-8,14H,9,11H2,(H,23,27)(H,24,26)/t14-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 442.88 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 41473713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).