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

C31H33N3O5S — CID 23999869

About [1-[(6-tert-butyl-3-methoxycarbonyl-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-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23999869) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is [1-[(6-tert-butyl-3-methoxycarbonyl-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-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23999869
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: [1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C31H33N3O5S/c1-17(39-29(36)19-11-14-22-23(15-19)33-26(32-22)18-9-7-6-8-10-18)27(35)34-28-25(30(37)38-5)21-13-12-20(31(2,3)4)16-24(21)40-28/h6-11,14-15,17,20H,12-13,16H2,1-5H3,(H,32,33)(H,34,35)
• InChIKey: PPAIOQUPGUWLEW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(6-tert-butyl-3-methoxycarbonyl-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-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23999869) is [1-[(6-tert-butyl-3-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is COC(=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-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?

The InChIKey is PPAIOQUPGUWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-17(39-29(36)19-11-14-22-23(15-19)33-26(32-22)18-9-7-6-8-10-18)27(35)34-28-25(30(37)38-5)21-13-12-20(31(2,3)4)16-24(21)40-28/h6-11,14-15,17,20H,12-13,16H2,1-5H3,(H,32,33)(H,34,35).

What are the key properties of [1-[(6-tert-butyl-3-methoxycarbonyl-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-methoxycarbonyl-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 559.69 g/mol, XLogP of 6.41, 6 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-methoxycarbonyl-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 23999869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).