3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide

C28H22Cl2N4O4S — CID 91425064

IUPAC3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(SCc2cccc([N+](=O)[O-])c2)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H22Cl2N4O4S/c1-16-25(27(35)33-23-8-3-4-9-24(23)38-2)26(20-11-10-18(29)13-22(20)30)21(14-31)28(32-16)39-15-17-6-5-7-19(12-17)34(36)37/h3-13,21,26H,15H2,1-2H3,(H,33,35)
InChIKeyUUTFYVOLYLITSK-UHFFFAOYSA-N
MW581.48 g/mol
LogP7.39
Rot. Bonds7

About 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide

3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide (PubChem CID 91425064) has the molecular formula C28H22Cl2N4O4S and a molecular weight of 581.48 g/mol. Its IUPAC name is 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
PubChem CID91425064
Molecular FormulaC28H22Cl2N4O4S
Molecular Weight581.48 g/mol
Exact Mass580.07
IUPAC Name3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(SCc2cccc([N+](=O)[O-])c2)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H22Cl2N4O4S/c1-16-25(27(35)33-23-8-3-4-9-24(23)38-2)26(20-11-10-18(29)13-22(20)30)21(14-31)28(32-16)39-15-17-6-5-7-19(12-17)34(36)37/h3-13,21,26H,15H2,1-2H3,(H,33,35)
InChIKeyUUTFYVOLYLITSK-UHFFFAOYSA-N
XLogP7.39
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 57.39
H-Bond Donors ≤ 51
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

4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91199399
(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7080004
(4R)-3-cyano-N-(2-methoxyphenyl)-6-methyl-2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 134715953
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91245142
N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594140
N-(2-methoxyphenyl)-2-(3-nitroanilino)acetamide
CID 9081418
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458785

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide (CID 91425064) is 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C(SCc2cccc([N+](=O)[O-])c2)C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide?
The InChIKey is UUTFYVOLYLITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O4S/c1-16-25(27(35)33-23-8-3-4-9-24(23)38-2)26(20-11-10-18(29)13-22(20)30)21(14-31)28(32-16)39-15-17-6-5-7-19(12-17)34(36)37/h3-13,21,26H,15H2,1-2H3,(H,33,35).
What are the key properties of 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide?
3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide has a molecular weight of 581.48 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91425064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).