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

C27H28Cl2N2O3S — CID 4126998

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

6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4126998) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4126998
• Molecular Formula: C27H28Cl2N2O3S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.12
• IUPAC Name: 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)COc3cccc(Cl)c3)c2C(=O)Nc2ccccc2Cl)C1
• InChI: InChI=1S/C27H28Cl2N2O3S/c1-27(2,3)16-11-12-19-22(13-16)35-26(24(19)25(33)30-21-10-5-4-9-20(21)29)31-23(32)15-34-18-8-6-7-17(28)14-18/h4-10,14,16H,11-13,15H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: GWESGSYAESBZEA-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4126998) is 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)COc3cccc(Cl)c3)c2C(=O)Nc2ccccc2Cl)C1.

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

The InChIKey is GWESGSYAESBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-27(2,3)16-11-12-19-22(13-16)35-26(24(19)25(33)30-21-10-5-4-9-20(21)29)31-23(32)15-34-18-8-6-7-17(28)14-18/h4-10,14,16H,11-13,15H2,1-3H3,(H,30,33)(H,31,32).

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

6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4126998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).