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

C28H27N3O5S — CID 23802779

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

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23802779) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23802779
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C28H27N3O5S/c1-3-35-28(34)24-19-11-9-16(2)13-22(19)37-26(24)31-23(32)15-36-27(33)18-10-12-20-21(14-18)30-25(29-20)17-7-5-4-6-8-17/h4-8,10,12,14,16H,3,9,11,13,15H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: AZAGYZDOQGWBTM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [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) is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCC(C)C2.

What is the InChIKey of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?

The InChIKey is AZAGYZDOQGWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-35-28(34)24-19-11-9-16(2)13-22(19)37-26(24)31-23(32)15-36-27(33)18-10-12-20-21(14-18)30-25(29-20)17-7-5-4-6-8-17/h4-8,10,12,14,16H,3,9,11,13,15H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate?

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).