[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate

C27H25N3O5S — CID 23915776

IUPAC[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCCCC2
InChIInChI=1S/C27H25N3O5S/c1-34-27(33)23-18-10-6-3-7-11-21(18)36-25(23)30-22(31)15-35-26(32)17-12-13-19-20(14-17)29-24(28-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyGQHTVRFHDHDCLR-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.14
Rot. Bonds6

About [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate

[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23915776) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23915776
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCCCC2
InChIInChI=1S/C27H25N3O5S/c1-34-27(33)23-18-10-6-3-7-11-21(18)36-25(23)30-22(31)15-35-26(32)17-12-13-19-20(14-17)29-24(28-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyGQHTVRFHDHDCLR-UHFFFAOYSA-N
XLogP5.14
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943709
[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-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802779
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23859936
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915586
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23744484

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [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) is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is GQHTVRFHDHDCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-34-27(33)23-18-10-6-3-7-11-21(18)36-25(23)30-22(31)15-35-26(32)17-12-13-19-20(14-17)29-24(28-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23915776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).