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

C35H56N2O4S — CID 142004835

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

(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 142004835) has the molecular formula C35H56N2O4S and a molecular weight of 600.91 g/mol. Its IUPAC name is (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

• Compound Name: (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol
• PubChem CID: 142004835
• Molecular Formula: C35H56N2O4S
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.40
• IUPAC Name: (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol
• SMILES: CCCCC1(CCCC)CSc2ccc(N(C)C)cc2[C@H](c2cccc(OCCOCCOCCNCCC)c2)[C@@H]1O
• InChI: InChI=1S/C35H56N2O4S/c1-6-9-16-35(17-10-7-2)27-42-32-15-14-29(37(4)5)26-31(32)33(34(35)38)28-12-11-13-30(25-28)41-24-23-40-22-21-39-20-19-36-18-8-3/h11-15,25-26,33-34,36,38H,6-10,16-24,27H2,1-5H3/t33-,34-/m0/s1
• InChIKey: TWMRKZODEMNBRP-HEVIKAOCSA-N
• XLogP: 7.13
• TPSA: 63.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol?

The IUPAC name of (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 142004835) is (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol.

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

The canonical SMILES for (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCCC1(CCCC)CSc2ccc(N(C)C)cc2[C@H](c2cccc(OCCOCCOCCNCCC)c2)[C@@H]1O.

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

The InChIKey is TWMRKZODEMNBRP-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H56N2O4S/c1-6-9-16-35(17-10-7-2)27-42-32-15-14-29(37(4)5)26-31(32)33(34(35)38)28-12-11-13-30(25-28)41-24-23-40-22-21-39-20-19-36-18-8-3/h11-15,25-26,33-34,36,38H,6-10,16-24,27H2,1-5H3/t33-,34-/m0/s1.

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

(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol has a molecular weight of 600.91 g/mol, XLogP of 7.13, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 142004835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).