6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H29ClN2O3S — CID 4090939

About 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4090939) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4090939
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H29ClN2O3S/c1-27(2,3)17-12-13-21-22(14-17)34-26(30-23(31)16-33-20-10-5-4-6-11-20)24(21)25(32)29-19-9-7-8-18(28)15-19/h4-11,15,17H,12-14,16H2,1-3H3,(H,29,32)(H,30,31)
• InChIKey: PEOFYLANPUFWSD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4090939) is 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1.

What is the InChIKey of 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PEOFYLANPUFWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-27(2,3)17-12-13-21-22(14-17)34-26(30-23(31)16-33-20-10-5-4-6-11-20)24(21)25(32)29-19-9-7-8-18(28)15-19/h4-11,15,17H,12-14,16H2,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 497.06 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4090939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).