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

C33H43NO5S — CID 59890356

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

(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59890356) has the molecular formula C33H43NO5S and a molecular weight of 565.78 g/mol. Its IUPAC name is (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 59890356
• Molecular Formula: C33H43NO5S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.29
• IUPAC Name: (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(OCCOc3ccc(C)cc3)cc2)[C@@H]1O
• InChI: InChI=1S/C33H43NO5S/c1-6-8-19-33(7-2)23-40(36,37)30-18-13-26(34(4)5)22-29(30)31(32(33)35)25-11-16-28(17-12-25)39-21-20-38-27-14-9-24(3)10-15-27/h9-18,22,31-32,35H,6-8,19-21,23H2,1-5H3/t31-,32-,33-/m0/s1
• InChIKey: PHRDRCDRKFAIKQ-ZDCRTTOTSA-N
• XLogP: 6.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	6.39
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 (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The IUPAC name of (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59890356) is (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

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

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

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

The InChIKey is PHRDRCDRKFAIKQ-ZDCRTTOTSA-N. The full InChI is InChI=1S/C33H43NO5S/c1-6-8-19-33(7-2)23-40(36,37)30-18-13-26(34(4)5)22-29(30)31(32(33)35)25-11-16-28(17-12-25)39-21-20-38-27-14-9-24(3)10-15-27/h9-18,22,31-32,35H,6-8,19-21,23H2,1-5H3/t31-,32-,33-/m0/s1.

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

(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 565.78 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59890356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).