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

C27H29ClN2O2S — CID 4060880

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

6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4060880) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4060880
• Molecular Formula: C27H29ClN2O2S
• Molecular Weight: 481.06 g/mol
• Exact Mass: 480.16
• IUPAC Name: 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCC(C(C)(C)C)C3)c1
• InChI: InChI=1S/C27H29ClN2O2S/c1-16-8-7-9-17(14-16)24(31)30-26-23(25(32)29-21-11-6-5-10-20(21)28)19-13-12-18(27(2,3)4)15-22(19)33-26/h5-11,14,18H,12-13,15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: SWADMAYYKHSSEA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.06
LogP ≤ 5	7.37
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-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4060880) is 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCC(C(C)(C)C)C3)c1.

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

The InChIKey is SWADMAYYKHSSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c1-16-8-7-9-17(14-16)24(31)30-26-23(25(32)29-21-11-6-5-10-20(21)28)19-13-12-18(27(2,3)4)15-22(19)33-26/h5-11,14,18H,12-13,15H2,1-4H3,(H,29,32)(H,30,31).

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

6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 481.06 g/mol, XLogP of 7.37, 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-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4060880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).