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

C26H37NO3S — CID 146268767

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

3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 146268767) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
• PubChem CID: 146268767
• Molecular Formula: C26H37NO3S
• Molecular Weight: 443.65 g/mol
• Exact Mass: 443.25
• IUPAC Name: 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(CC)c(OC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C26H37NO3S/c1-5-8-15-26(16-9-6-2)19-27(22-13-11-10-12-14-22)23-17-21(7-3)24(30-4)18-25(23)31(28,29)20-26/h10-14,17-18H,5-9,15-16,19-20H2,1-4H3
• InChIKey: KAQVQXCYMHZHGH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 146268767) is 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

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

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

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

The InChIKey is KAQVQXCYMHZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-5-8-15-26(16-9-6-2)19-27(22-13-11-10-12-14-22)23-17-21(7-3)24(30-4)18-25(23)31(28,29)20-26/h10-14,17-18H,5-9,15-16,19-20H2,1-4H3.

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

3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 443.65 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 146268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).