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

C28H31FN2O4S — CID 3606855

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

6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3606855) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3606855
• Molecular Formula: C28H31FN2O4S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC(C(C)(C)C)C3)c1
• InChI: InChI=1S/C28H31FN2O4S/c1-28(2,3)17-8-12-20-23(14-17)36-27(31-25(32)16-6-9-18(29)10-7-16)24(20)26(33)30-21-15-19(34-4)11-13-22(21)35-5/h6-7,9-11,13,15,17H,8,12,14H2,1-5H3,(H,30,33)(H,31,32)
• InChIKey: PEALLTNLZKCSFM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3606855) is 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC(C(C)(C)C)C3)c1.

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

The InChIKey is PEALLTNLZKCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-28(2,3)17-8-12-20-23(14-17)36-27(31-25(32)16-6-9-18(29)10-7-16)24(20)26(33)30-21-15-19(34-4)11-13-22(21)35-5/h6-7,9-11,13,15,17H,8,12,14H2,1-5H3,(H,30,33)(H,31,32).

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

6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).