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

C27H28Cl2N2O3S — CID 124531311

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

(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124531311) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124531311
• Molecular Formula: C27H28Cl2N2O3S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.12
• IUPAC Name: (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H28Cl2N2O3S/c1-27(2,3)16-4-13-21-22(14-16)35-26(24(21)25(33)30-19-9-5-17(28)6-10-19)31-23(32)15-34-20-11-7-18(29)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,30,33)(H,31,32)/t16-/m0/s1
• InChIKey: BANKNSCXBAOKPQ-INIZCTEOSA-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 (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124531311) is (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is BANKNSCXBAOKPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-27(2,3)16-4-13-21-22(14-16)35-26(24(21)25(33)30-19-9-5-17(28)6-10-19)31-23(32)15-34-20-11-7-18(29)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,30,33)(H,31,32)/t16-/m0/s1.

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

(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-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 (6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124531311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).