3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C28H41NO3S — CID 22325238

About 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 22325238) has the molecular formula C28H41NO3S and a molecular weight of 471.71 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 22325238
• Molecular Formula: C28H41NO3S
• Molecular Weight: 471.71 g/mol
• Exact Mass: 471.28
• IUPAC Name: 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCCCNc1ccc2c(c1)C(c1ccccc1)C(O)C(CC)(CCCC)CS2(=O)=O
• InChI: InChI=1S/C28H41NO3S/c1-4-7-9-13-19-29-23-16-17-25-24(20-23)26(22-14-11-10-12-15-22)27(30)28(6-3,18-8-5-2)21-33(25,31)32/h10-12,14-17,20,26-27,29-30H,4-9,13,18-19,21H2,1-3H3
• InChIKey: JFUWHXRFYNRIHP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The IUPAC name of 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 22325238) is 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

What is the SMILES notation for 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The canonical SMILES for 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCCCNc1ccc2c(c1)C(c1ccccc1)C(O)C(CC)(CCCC)CS2(=O)=O.

What is the InChIKey of 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The InChIKey is JFUWHXRFYNRIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3S/c1-4-7-9-13-19-29-23-16-17-25-24(20-23)26(22-14-11-10-12-15-22)27(30)28(6-3,18-8-5-2)21-33(25,31)32/h10-12,14-17,20,26-27,29-30H,4-9,13,18-19,21H2,1-3H3.

What are the key properties of 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 471.71 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 22325238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).