2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H32N2O4S2 — CID 3493221

About 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3493221) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3493221
• Molecular Formula: C26H32N2O4S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)c1ccc(C=CC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1
• InChI: InChI=1S/C26H32N2O4S2/c1-26(2,3)18-11-8-17(9-12-18)10-13-22(29)28-25-23(20-6-4-5-7-21(20)33-25)24(30)27-19-14-15-34(31,32)16-19/h8-13,19H,4-7,14-16H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: DOGGZQVLMCAYDG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3493221) is 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(C=CC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1.

What is the InChIKey of 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is DOGGZQVLMCAYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-26(2,3)18-11-8-17(9-12-18)10-13-22(29)28-25-23(20-6-4-5-7-21(20)33-25)24(30)27-19-14-15-34(31,32)16-19/h8-13,19H,4-7,14-16H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3493221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).