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

C21H18N4O5S — CID 4307749

IUPAC2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1
InChIInChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)23-20(27)12-31-21-18(11-22)17(10-19(26)24-21)13-3-2-4-15(9-13)25(28)29/h2-9,17H,10,12H2,1H3,(H,23,27)(H,24,26)
InChIKeyBKQOASODKKVHAC-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.31
Rot. Bonds7

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

2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4307749) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4307749
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1
InChIInChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)23-20(27)12-31-21-18(11-22)17(10-19(26)24-21)13-3-2-4-15(9-13)25(28)29/h2-9,17H,10,12H2,1H3,(H,23,27)(H,24,26)
InChIKeyBKQOASODKKVHAC-UHFFFAOYSA-N
XLogP3.31
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3451319
N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 41473713
2-[[(4R)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126309029
N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2941781
N-(4-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 3710936
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498091
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4307749) is 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=C(C#N)C(c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1.
What is the InChIKey of 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BKQOASODKKVHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)23-20(27)12-31-21-18(11-22)17(10-19(26)24-21)13-3-2-4-15(9-13)25(28)29/h2-9,17H,10,12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 438.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4307749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).