6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C22H22N4O3S — CID 18590517

IUPAC6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C22H22N4O3S/c1-12-6-4-7-13(2)20(12)26-21(28)18-14(3)25-22(30-11-17(24)27)15(10-23)19(18)16-8-5-9-29-16/h4-9,19,25H,11H2,1-3H3,(H2,24,27)(H,26,28)
InChIKeyFJYBXCTWYANJJK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds6

About 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 18590517) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID18590517
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C22H22N4O3S/c1-12-6-4-7-13(2)20(12)26-21(28)18-14(3)25-22(30-11-17(24)27)15(10-23)19(18)16-8-5-9-29-16/h4-9,19,25H,11H2,1-3H3,(H2,24,27)(H,26,28)
InChIKeyFJYBXCTWYANJJK-UHFFFAOYSA-N
XLogP3.45
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 18590517) is 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1.
What is the InChIKey of 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is FJYBXCTWYANJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-12-6-4-7-13(2)20(12)26-21(28)18-14(3)25-22(30-11-17(24)27)15(10-23)19(18)16-8-5-9-29-16/h4-9,19,25H,11H2,1-3H3,(H2,24,27)(H,26,28).
What are the key properties of 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 18590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).