3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C22H28INO3S — CID 146268789

About 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 146268789) has the molecular formula C22H28INO3S and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
• PubChem CID: 146268789
• Molecular Formula: C22H28INO3S
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.08
• IUPAC Name: 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(I)c(OC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C22H28INO3S/c1-4-6-12-22(5-2)15-24(17-10-8-7-9-11-17)19-13-18(23)20(27-3)14-21(19)28(25,26)16-22/h7-11,13-14H,4-6,12,15-16H2,1-3H3
• InChIKey: RHZOKPSGFGPTBK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?

The IUPAC name of 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 146268789) is 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

What is the SMILES notation for 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?

The canonical SMILES for 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCCCC1(CC)CN(c2ccccc2)c2cc(I)c(OC)cc2S(=O)(=O)C1.

What is the InChIKey of 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?

The InChIKey is RHZOKPSGFGPTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO3S/c1-4-6-12-22(5-2)15-24(17-10-8-7-9-11-17)19-13-18(23)20(27-3)14-21(19)28(25,26)16-22/h7-11,13-14H,4-6,12,15-16H2,1-3H3.

What are the key properties of 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?

3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 513.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 146268789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).