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

C32H26N4O3S — CID 23999867

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

[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23999867) has the molecular formula C32H26N4O3S and a molecular weight of 546.65 g/mol. Its IUPAC name is [1-[(3-cyano-6-phenyl-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-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23999867
• Molecular Formula: C32H26N4O3S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.17
• IUPAC Name: [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: CC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C32H26N4O3S/c1-19(39-32(38)23-13-15-26-27(16-23)35-29(34-26)21-10-6-3-7-11-21)30(37)36-31-25(18-33)24-14-12-22(17-28(24)40-31)20-8-4-2-5-9-20/h2-11,13,15-16,19,22H,12,14,17H2,1H3,(H,34,35)(H,36,37)
• InChIKey: DPLKWCMZTAYKAF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 107.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-6-phenyl-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-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23999867) is [1-[(3-cyano-6-phenyl-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-[(3-cyano-6-phenyl-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-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is CC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

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

The InChIKey is DPLKWCMZTAYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3S/c1-19(39-32(38)23-13-15-26-27(16-23)35-29(34-26)21-10-6-3-7-11-21)30(37)36-31-25(18-33)24-14-12-22(17-28(24)40-31)20-8-4-2-5-9-20/h2-11,13,15-16,19,22H,12,14,17H2,1H3,(H,34,35)(H,36,37).

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

[1-[(3-cyano-6-phenyl-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 546.65 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-cyano-6-phenyl-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 23999867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).