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

C31H44N2O5S2 — CID 18817704

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

6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817704) has the molecular formula C31H44N2O5S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18817704
• Molecular Formula: C31H44N2O5S2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.27
• IUPAC Name: 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCCCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C31H44N2O5S2/c1-5-6-7-8-9-17-38-24-13-10-21(11-14-24)28(34)33-30-27(29(35)32-23-16-18-40(36,37)20-23)25-15-12-22(31(2,3)4)19-26(25)39-30/h10-11,13-14,22-23H,5-9,12,15-20H2,1-4H3,(H,32,35)(H,33,34)
• InChIKey: OQHNTPZDCBPLRE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817704) is 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is OQHNTPZDCBPLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S2/c1-5-6-7-8-9-17-38-24-13-10-21(11-14-24)28(34)33-30-27(29(35)32-23-16-18-40(36,37)20-23)25-15-12-22(31(2,3)4)19-26(25)39-30/h10-11,13-14,22-23H,5-9,12,15-20H2,1-4H3,(H,32,35)(H,33,34).

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

6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 588.84 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).