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

C22H20N4O4S — CID 42485997

IUPAC2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1C
InChIInChI=1S/C22H20N4O4S/c1-13-6-7-16(8-14(13)2)24-21(28)12-31-22-19(11-23)18(10-20(27)25-22)15-4-3-5-17(9-15)26(29)30/h3-9,18H,10,12H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1
InChIKeyVTSVPLOUDKJVNV-GOSISDBHSA-N
MW436.49 g/mol
LogP3.92
Rot. Bonds6

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

2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 42485997) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID42485997
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1C
InChIInChI=1S/C22H20N4O4S/c1-13-6-7-16(8-14(13)2)24-21(28)12-31-22-19(11-23)18(10-20(27)25-22)15-4-3-5-17(9-15)26(29)30/h3-9,18H,10,12H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1
InChIKeyVTSVPLOUDKJVNV-GOSISDBHSA-N
XLogP3.92
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.92
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

2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498066
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-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2941781
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-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126338701
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126325736
2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4318409
2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1387690
2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126145949
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3736835
2-[[(4S)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2437031

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 42485997) is 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)N2)cc1C.
What is the InChIKey of 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is VTSVPLOUDKJVNV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-6-7-16(8-14(13)2)24-21(28)12-31-22-19(11-23)18(10-20(27)25-22)15-4-3-5-17(9-15)26(29)30/h3-9,18H,10,12H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1.
What are the key properties of 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 42485997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).