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

C27H29FN2O3S — CID 4167013

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

6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4167013) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4167013
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C27H29FN2O3S/c1-27(2,3)17-7-14-21-22(15-17)34-26(30-24(31)16-5-8-18(28)9-6-16)23(21)25(32)29-19-10-12-20(33-4)13-11-19/h5-6,8-13,17H,7,14-15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: WTETVABHDRRMDB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4167013) is 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is WTETVABHDRRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-27(2,3)17-7-14-21-22(15-17)34-26(30-24(31)16-5-8-18(28)9-6-16)23(21)25(32)29-19-10-12-20(33-4)13-11-19/h5-6,8-13,17H,7,14-15H2,1-4H3,(H,29,32)(H,30,31).

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

6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).