ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H31N3O5S — CID 23860289

About ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23860289) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 23860289
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C34H31N3O5S/c1-3-41-34(40)29-25-18-17-22(21-11-5-4-6-12-21)19-28(25)43-32(29)37-31(38)20(2)42-33(39)24-14-8-7-13-23(24)30-35-26-15-9-10-16-27(26)36-30/h4-16,20,22H,3,17-19H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: UVKIAFZRVIYDNV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23860289) is ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UVKIAFZRVIYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-3-41-34(40)29-25-18-17-22(21-11-5-4-6-12-21)19-28(25)43-32(29)37-31(38)20(2)42-33(39)24-14-8-7-13-23(24)30-35-26-15-9-10-16-27(26)36-30/h4-16,20,22H,3,17-19H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 593.71 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23860289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).