N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide

C41H45NO5S4 — CID 4056725

About N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide

N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide (PubChem CID 4056725) has the molecular formula C41H45NO5S4 and a molecular weight of 760.08 g/mol. Its IUPAC name is N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
• PubChem CID: 4056725
• Molecular Formula: C41H45NO5S4
• Molecular Weight: 760.08 g/mol
• Exact Mass: 759.22
• IUPAC Name: N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
• InChI: InChI=1S/C41H45NO5S4/c1-28-8-5-19-40(2)35(17-20-41(40,45)27-42(21-18-32-10-6-22-48-32)51(46,47)38-12-7-23-49-38)33-16-14-29(24-31(43)15-13-28)25-34(33)39(44)37-26-30-9-3-4-11-36(30)50-37/h3-4,6-12,14,16,22-23,25-26,31,35,43,45H,5,13,15,17-21,24,27H2,1-2H3
• InChIKey: SBUKBYVUAQUEBU-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.08
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The IUPAC name of N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide (CID 4056725) is N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.

What is the InChIKey of N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The InChIKey is SBUKBYVUAQUEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45NO5S4/c1-28-8-5-19-40(2)35(17-20-41(40,45)27-42(21-18-32-10-6-22-48-32)51(46,47)38-12-7-23-49-38)33-16-14-29(24-31(43)15-13-28)25-34(33)39(44)37-26-30-9-3-4-11-36(30)50-37/h3-4,6-12,14,16,22-23,25-26,31,35,43,45H,5,13,15,17-21,24,27H2,1-2H3.

What are the key properties of N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide has a molecular weight of 760.08 g/mol, XLogP of 9.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4056725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).