2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C31H27N3O5S2 — CID 23889481

IUPAC2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C(=O)OC)c1C
InChIInChI=1S/C31H27N3O5S2/c1-4-39-31(37)27-19(2)26(30(36)38-3)29(41-27)34-25(35)15-16-40-28-23(18-32)22(20-11-7-5-8-12-20)17-24(33-28)21-13-9-6-10-14-21/h5-14,17H,4,15-16H2,1-3H3,(H,34,35)
InChIKeyWPTYZPIJBRYSIS-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.74
Rot. Bonds10

About 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23889481) has the molecular formula C31H27N3O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23889481
Molecular FormulaC31H27N3O5S2
Molecular Weight585.71 g/mol
Exact Mass585.14
IUPAC Name2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C(=O)OC)c1C
InChIInChI=1S/C31H27N3O5S2/c1-4-39-31(37)27-19(2)26(30(36)38-3)29(41-27)34-25(35)15-16-40-28-23(18-32)22(20-11-7-5-8-12-20)17-24(33-28)21-13-9-6-10-14-21/h5-14,17H,4,15-16H2,1-3H3,(H,34,35)
InChIKeyWPTYZPIJBRYSIS-UHFFFAOYSA-N
XLogP6.74
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3165317
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305306
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23746322
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 23775179
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 23973444
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23775235
N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 23804214
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23861563

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23889481) is 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WPTYZPIJBRYSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S2/c1-4-39-31(37)27-19(2)26(30(36)38-3)29(41-27)34-25(35)15-16-40-28-23(18-32)22(20-11-7-5-8-12-20)17-24(33-28)21-13-9-6-10-14-21/h5-14,17H,4,15-16H2,1-3H3,(H,34,35).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 585.71 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23889481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).