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

C21H17ClN4O4S — CID 2941781

IUPACN-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C21H17ClN4O4S/c1-12-17(22)6-3-7-18(12)24-20(28)11-31-21-16(10-23)15(9-19(27)25-21)13-4-2-5-14(8-13)26(29)30/h2-8,15H,9,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyDLQPZKYEELNUHM-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.27
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 2941781) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID2941781
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C21H17ClN4O4S/c1-12-17(22)6-3-7-18(12)24-20(28)11-31-21-16(10-23)15(9-19(27)25-21)13-4-2-5-14(8-13)26(29)30/h2-8,15H,9,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyDLQPZKYEELNUHM-UHFFFAOYSA-N
XLogP4.27
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.27
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-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 41473713
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
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-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4307749
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
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238
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
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4318409

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 2941781) is N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is DLQPZKYEELNUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-12-17(22)6-3-7-18(12)24-20(28)11-31-21-16(10-23)15(9-19(27)25-21)13-4-2-5-14(8-13)26(29)30/h2-8,15H,9,11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 2941781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).