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

C32H35N3O5S — CID 23944056

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

[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23944056) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23944056
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C32H35N3O5S/c1-6-39-31(38)26-22-14-13-21(32(3,4)5)17-25(22)41-29(26)35-28(36)18(2)40-30(37)20-12-15-23-24(16-20)34-27(33-23)19-10-8-7-9-11-19/h7-12,15-16,18,21H,6,13-14,17H2,1-5H3,(H,33,34)(H,35,36)
• InChIKey: CMKGXLOMRMBQIL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23944056) is [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

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

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

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

The InChIKey is CMKGXLOMRMBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-6-39-31(38)26-22-14-13-21(32(3,4)5)17-25(22)41-29(26)35-28(36)18(2)40-30(37)20-12-15-23-24(16-20)34-27(33-23)19-10-8-7-9-11-19/h7-12,15-16,18,21H,6,13-14,17H2,1-5H3,(H,33,34)(H,35,36).

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

[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23944056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).