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

C23H22ClN3O2S — CID 2850227

IUPAC4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)Nc2ccccc2OC)=C(C)N1
InChIInChI=1S/C23H22ClN3O2S/c1-4-30-23-16(13-25)21(15-9-5-6-10-17(15)24)20(14(2)26-23)22(28)27-18-11-7-8-12-19(18)29-3/h5-12,21,26H,4H2,1-3H3,(H,27,28)
InChIKeyKDYDOFDGQAYYHG-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.44
Rot. Bonds6

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

4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2850227) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID2850227
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)Nc2ccccc2OC)=C(C)N1
InChIInChI=1S/C23H22ClN3O2S/c1-4-30-23-16(13-25)21(15-9-5-6-10-17(15)24)20(14(2)26-23)22(28)27-18-11-7-8-12-19(18)29-3/h5-12,21,26H,4H2,1-3H3,(H,27,28)
InChIKeyKDYDOFDGQAYYHG-UHFFFAOYSA-N
XLogP5.44
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.44
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-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 2850227) is 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)Nc2ccccc2OC)=C(C)N1.
What is the InChIKey of 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is KDYDOFDGQAYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-4-30-23-16(13-25)21(15-9-5-6-10-17(15)24)20(14(2)26-23)22(28)27-18-11-7-8-12-19(18)29-3/h5-12,21,26H,4H2,1-3H3,(H,27,28).
What are the key properties of 4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.44, 6 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-ethylsulfanyl-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2850227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).