6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27ClN2O2S — CID 2898915

About 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2898915) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2898915
• Molecular Formula: C22H27ClN2O2S
• Molecular Weight: 418.99 g/mol
• Exact Mass: 418.15
• IUPAC Name: 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C22H27ClN2O2S/c1-5-18(26)25-21-19(20(27)24-16-9-7-6-8-15(16)23)14-11-10-13(22(2,3)4)12-17(14)28-21/h6-9,13H,5,10-12H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: YGJCUOHLKJEKNG-UHFFFAOYSA-N
• XLogP: 6.15
• 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	418.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2898915) is 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC(C(C)(C)C)C2.

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

The InChIKey is YGJCUOHLKJEKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-5-18(26)25-21-19(20(27)24-16-9-7-6-8-15(16)23)14-11-10-13(22(2,3)4)12-17(14)28-21/h6-9,13H,5,10-12H2,1-4H3,(H,24,27)(H,25,26).

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

6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.99 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2898915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).