methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H25N3O4S2 — CID 23746232

IUPACmethyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nc(-c3ccc(OC)cc3)ccc2C#N)sc2c1CCCC2
InChIInChI=1S/C26H25N3O4S2/c1-32-18-10-7-16(8-11-18)20-12-9-17(15-27)24(28-20)34-14-13-22(30)29-25-23(26(31)33-2)19-5-3-4-6-21(19)35-25/h7-12H,3-6,13-14H2,1-2H3,(H,29,30)
InChIKeyWKULOYQKVPNVRG-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.48
Rot. Bonds8

About methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23746232) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23746232
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Namemethyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nc(-c3ccc(OC)cc3)ccc2C#N)sc2c1CCCC2
InChIInChI=1S/C26H25N3O4S2/c1-32-18-10-7-16(8-11-18)20-12-9-17(15-27)24(28-20)34-14-13-22(30)29-25-23(26(31)33-2)19-5-3-4-6-21(19)35-25/h7-12H,3-6,13-14H2,1-2H3,(H,29,30)
InChIKeyWKULOYQKVPNVRG-UHFFFAOYSA-N
XLogP5.48
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23945378
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833228
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
methyl 2-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23833247
ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274
methyl 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833318
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23746232) is methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2nc(-c3ccc(OC)cc3)ccc2C#N)sc2c1CCCC2.
What is the InChIKey of methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WKULOYQKVPNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-32-18-10-7-16(8-11-18)20-12-9-17(15-27)24(28-20)34-14-13-22(30)29-25-23(26(31)33-2)19-5-3-4-6-21(19)35-25/h7-12H,3-6,13-14H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23746232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).