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

C27H29FN2O2S — CID 5058888

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

N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5058888) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5058888
• Molecular Formula: C27H29FN2O2S
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.19
• IUPAC Name: N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)NCc2ccccc2)C1
• InChI: InChI=1S/C27H29FN2O2S/c1-27(2,3)19-11-14-21-22(15-19)33-26(30-24(31)18-9-12-20(28)13-10-18)23(21)25(32)29-16-17-7-5-4-6-8-17/h4-10,12-13,19H,11,14-16H2,1-3H3,(H,29,32)(H,30,31)
• InChIKey: JMXRVFYBDZLBRW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5058888) is N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)NCc2ccccc2)C1.

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

The InChIKey is JMXRVFYBDZLBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2S/c1-27(2,3)19-11-14-21-22(15-19)33-26(30-24(31)18-9-12-20(28)13-10-18)23(21)25(32)29-16-17-7-5-4-6-8-17/h4-10,12-13,19H,11,14-16H2,1-3H3,(H,29,32)(H,30,31).

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

N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5058888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).