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

C21H25ClN2O2S — CID 4121271

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

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4121271) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4121271
• Molecular Formula: C21H25ClN2O2S
• Molecular Weight: 404.96 g/mol
• Exact Mass: 404.13
• IUPAC Name: 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C21H25ClN2O2S/c1-21(2,3)13-7-10-15-16(11-13)27-20(17(15)19(26)23-4)24-18(25)12-5-8-14(22)9-6-12/h5-6,8-9,13H,7,10-11H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: LKXKBHULZOBPDN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4121271) is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is LKXKBHULZOBPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-21(2,3)13-7-10-15-16(11-13)27-20(17(15)19(26)23-4)24-18(25)12-5-8-14(22)9-6-12/h5-6,8-9,13H,7,10-11H2,1-4H3,(H,23,26)(H,24,25).

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

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 404.96 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4121271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).