ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H29NO3S — CID 92762026

About ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92762026) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 92762026
• Molecular Formula: C24H29NO3S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.19
• IUPAC Name: ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CC2CCCC2)sc2c1CC[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C24H29NO3S/c1-2-28-24(27)22-19-13-12-18(17-10-4-3-5-11-17)15-20(19)29-23(22)25-21(26)14-16-8-6-7-9-16/h3-5,10-11,16,18H,2,6-9,12-15H2,1H3,(H,25,26)/t18-/m1/s1
• InChIKey: AXZMEWLIRIRTIT-GOSISDBHSA-N
• XLogP: 5.72
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92762026) is ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2CCCC2)sc2c1CC[C@@H](c1ccccc1)C2.

What is the InChIKey of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AXZMEWLIRIRTIT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-2-28-24(27)22-19-13-12-18(17-10-4-3-5-11-17)15-20(19)29-23(22)25-21(26)14-16-8-6-7-9-16/h3-5,10-11,16,18H,2,6-9,12-15H2,1H3,(H,25,26)/t18-/m1/s1.

What are the key properties of ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).