[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C27H25N3O6S — CID 23943709

IUPAC[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)sc2c1CCCC2
InChIInChI=1S/C27H25N3O6S/c1-34-17-10-7-15(8-11-17)24-28-19-12-9-16(13-20(19)29-24)26(32)36-14-22(31)30-25-23(27(33)35-2)18-5-3-4-6-21(18)37-25/h7-13H,3-6,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGNMVKBPOAPTJAT-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.76
Rot. Bonds7

About [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23943709) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23943709
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)sc2c1CCCC2
InChIInChI=1S/C27H25N3O6S/c1-34-17-10-7-15(8-11-17)24-28-19-12-9-16(13-20(19)29-24)26(32)36-14-22(31)30-25-23(27(33)35-2)18-5-3-4-6-21(18)37-25/h7-13H,3-6,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGNMVKBPOAPTJAT-UHFFFAOYSA-N
XLogP4.76
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915776
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915762
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23859936
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802779
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23943709) is [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is GNMVKBPOAPTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-34-17-10-7-15(8-11-17)24-28-19-12-9-16(13-20(19)29-24)26(32)36-14-22(31)30-25-23(27(33)35-2)18-5-3-4-6-21(18)37-25/h7-13H,3-6,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).