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

C24H30N2O2S — CID 5050961

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

6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5050961) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5050961
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: 6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCNC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C24H30N2O2S/c1-6-13-25-22(28)20-18-12-11-17(24(3,4)5)14-19(18)29-23(20)26-21(27)16-9-7-15(2)8-10-16/h6-10,17H,1,11-14H2,2-5H3,(H,25,28)(H,26,27)
• InChIKey: JGURHIXIOOPQJM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5050961) is 6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

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

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

The InChIKey is JGURHIXIOOPQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-6-13-25-22(28)20-18-12-11-17(24(3,4)5)14-19(18)29-23(20)26-21(27)16-9-7-15(2)8-10-16/h6-10,17H,1,11-14H2,2-5H3,(H,25,28)(H,26,27).

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

6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 5.38, 5 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-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5050961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).