5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

C28H26N4O2S2 — CID 3811106

IUPAC5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C28H26N4O2S2/c1-3-19-11-13-21(14-12-19)31-24(33)17-36-28-22(16-29)26(23-10-7-15-35-23)25(18(2)30-28)27(34)32-20-8-5-4-6-9-20/h4-15,26,30H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyNCZSKLUSVIVSGS-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.02
Rot. Bonds8

About 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3811106) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID3811106
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC Name5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C28H26N4O2S2/c1-3-19-11-13-21(14-12-19)31-24(33)17-36-28-22(16-29)26(23-10-7-15-35-23)25(18(2)30-28)27(34)32-20-8-5-4-6-9-20/h4-15,26,30H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyNCZSKLUSVIVSGS-UHFFFAOYSA-N
XLogP6.02
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 3811106) is 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CCc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1.
What is the InChIKey of 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is NCZSKLUSVIVSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-3-19-11-13-21(14-12-19)31-24(33)17-36-28-22(16-29)26(23-10-7-15-35-23)25(18(2)30-28)27(34)32-20-8-5-4-6-9-20/h4-15,26,30H,3,17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3811106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).