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

C27H28BrClN2O3S — CID 5049733

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

N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5049733) has the molecular formula C27H28BrClN2O3S and a molecular weight of 575.96 g/mol. Its IUPAC name is N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5049733
• Molecular Formula: C27H28BrClN2O3S
• Molecular Weight: 575.96 g/mol
• Exact Mass: 574.07
• IUPAC Name: N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccccc2Br)C1
• InChI: InChI=1S/C27H28BrClN2O3S/c1-27(2,3)16-8-13-19-22(14-16)35-26(24(19)25(33)30-21-7-5-4-6-20(21)28)31-23(32)15-34-18-11-9-17(29)10-12-18/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: ZTBRMTIZUHNQDJ-UHFFFAOYSA-N
• XLogP: 7.58
• 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	575.96
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5049733) is N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccccc2Br)C1.

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

The InChIKey is ZTBRMTIZUHNQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O3S/c1-27(2,3)16-8-13-19-22(14-16)35-26(24(19)25(33)30-21-7-5-4-6-20(21)28)31-23(32)15-34-18-11-9-17(29)10-12-18/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,30,33)(H,31,32).

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

N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 575.96 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5049733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).