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

C28H26N4O3S2 — CID 3804430

IUPAC5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-3-35-21-13-11-20(12-14-21)31-24(33)17-37-28-22(16-29)26(23-10-7-15-36-23)25(18(2)30-28)27(34)32-19-8-5-4-6-9-19/h4-15,26,30H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyOJAHSJNUPFONPF-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.85
Rot. Bonds9

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

5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3804430) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID3804430
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-3-35-21-13-11-20(12-14-21)31-24(33)17-37-28-22(16-29)26(23-10-7-15-36-23)25(18(2)30-28)27(34)32-19-8-5-4-6-9-19/h4-15,26,30H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyOJAHSJNUPFONPF-UHFFFAOYSA-N
XLogP5.85
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 2469877
N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 676067
N-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 2951458
N-[4-(3-methylbutoxy)phenyl]thiophene-2-carboxamide
CID 4949779
N-[4-(3-Butoxybenzamido)phenyl]thiophene-2-carboxamide
CID 8441531
N-(4-Ethoxyphenyl)-4-(thiophene-2-sulfonamido)benzamide
CID 15996641
N-(4-ethoxyphenyl)-5-phenylthiophene-2-carboxamide
CID 16012298
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1093489
5-methyl-N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 2466239
N-(4-methoxyphenyl)-4-thiophen-2-yloxane-4-carboxamide
CID 7217404
2-Amino-1-(4-methoxyphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4997073
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748471

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(4-ethoxyanilino)-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-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 3804430) is 5-cyano-6-[2-(4-ethoxyanilino)-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-ethoxyanilino)-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-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CCOc1ccc(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-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is OJAHSJNUPFONPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-3-35-21-13-11-20(12-14-21)31-24(33)17-37-28-22(16-29)26(23-10-7-15-36-23)25(18(2)30-28)27(34)32-19-8-5-4-6-9-19/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-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3804430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).