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

C21H24Cl2N2O2S — CID 126123743

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

(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126123743) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126123743
• Molecular Formula: C21H24Cl2N2O2S
• Molecular Weight: 439.41 g/mol
• Exact Mass: 438.09
• IUPAC Name: (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCl)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C21H24Cl2N2O2S/c1-21(2,3)12-4-9-15-16(10-12)28-20(25-17(26)11-22)18(15)19(27)24-14-7-5-13(23)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,24,27)(H,25,26)/t12-/m1/s1
• InChIKey: NMMOOUYRCIZIOS-GFCCVEGCSA-N
• XLogP: 5.98
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126123743) is (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

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

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

The InChIKey is NMMOOUYRCIZIOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-21(2,3)12-4-9-15-16(10-12)28-20(25-17(26)11-22)18(15)19(27)24-14-7-5-13(23)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,24,27)(H,25,26)/t12-/m1/s1.

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

(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).