4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C22H17ClN4OS — CID 2835599

IUPAC4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)C(C#N)=C(SCC#N)N1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28)
InChIKeySOYXLZIWRJMWKE-UHFFFAOYSA-N
MW420.93 g/mol
LogP4.93
Rot. Bonds5

About 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2835599) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID2835599
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)C(C#N)=C(SCC#N)N1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28)
InChIKeySOYXLZIWRJMWKE-UHFFFAOYSA-N
XLogP4.93
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 2835599) is 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)C(C#N)=C(SCC#N)N1.
What is the InChIKey of 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is SOYXLZIWRJMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28).
What are the key properties of 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 420.93 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2835599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).