(4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C35H47NO5S — CID 59097142

About (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59097142) has the molecular formula C35H47NO5S and a molecular weight of 593.83 g/mol. Its IUPAC name is (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 59097142
• Molecular Formula: C35H47NO5S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.32
• IUPAC Name: (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OCCOc3ccc(C)cc3)cc2)[C@H]1O
• InChI: InChI=1S/C35H47NO5S/c1-6-8-20-35(21-9-7-2)25-42(38,39)32-19-14-28(36(4)5)24-31(32)33(34(35)37)27-12-17-30(18-13-27)41-23-22-40-29-15-10-26(3)11-16-29/h10-19,24,33-34,37H,6-9,20-23,25H2,1-5H3/t33-,34+/m0/s1
• InChIKey: AIQKBQVMTNYQPL-SZAHLOSFSA-N
• XLogP: 7.17
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
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 (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The IUPAC name of (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59097142) is (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

What is the SMILES notation for (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The canonical SMILES for (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OCCOc3ccc(C)cc3)cc2)[C@H]1O.

What is the InChIKey of (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The InChIKey is AIQKBQVMTNYQPL-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H47NO5S/c1-6-8-20-35(21-9-7-2)25-42(38,39)32-19-14-28(36(4)5)24-31(32)33(34(35)37)27-12-17-30(18-13-27)41-23-22-40-29-15-10-26(3)11-16-29/h10-19,24,33-34,37H,6-9,20-23,25H2,1-5H3/t33-,34+/m0/s1.

What are the key properties of (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

(4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 593.83 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59097142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).