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

C35H56N2O4S — CID 170202378

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

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 170202378) has the molecular formula C35H56N2O4S and a molecular weight of 600.91 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 170202378
• Molecular Formula: C35H56N2O4S
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.40
• IUPAC Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCCN(CC)CCOc1cccc([C@@H]2c3cc(N(C)C)ccc3S(=O)(=O)CC(CCCC)(CCCC)[C@@H]2O)c1
• InChI: InChI=1S/C35H56N2O4S/c1-7-11-14-22-37(10-4)23-24-41-30-17-15-16-28(25-30)33-31-26-29(36(5)6)18-19-32(31)42(39,40)27-35(34(33)38,20-12-8-2)21-13-9-3/h15-19,25-26,33-34,38H,7-14,20-24,27H2,1-6H3/t33-,34-/m1/s1
• InChIKey: JTQHRLAVSFTXJK-KKLWWLSJSA-N
• XLogP: 7.29
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	7.29
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,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 170202378) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

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

The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCCN(CC)CCOc1cccc([C@@H]2c3cc(N(C)C)ccc3S(=O)(=O)CC(CCCC)(CCCC)[C@@H]2O)c1.

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

The InChIKey is JTQHRLAVSFTXJK-KKLWWLSJSA-N. The full InChI is InChI=1S/C35H56N2O4S/c1-7-11-14-22-37(10-4)23-24-41-30-17-15-16-28(25-30)33-31-26-29(36(5)6)18-19-32(31)42(39,40)27-35(34(33)38,20-12-8-2)21-13-9-3/h15-19,25-26,33-34,38H,7-14,20-24,27H2,1-6H3/t33-,34-/m1/s1.

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

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 600.91 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 170202378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).