3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C25H35NO3S — CID 146268746

About 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 146268746) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

• Compound Name: 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• PubChem CID: 146268746
• Molecular Formula: C25H35NO3S
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.23
• IUPAC Name: 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(CC)c(O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H35NO3S/c1-4-7-14-25(15-8-5-2)18-26(21-12-10-9-11-13-21)22-16-20(6-3)23(27)17-24(22)30(28,29)19-25/h9-13,16-17,27H,4-8,14-15,18-19H2,1-3H3
• InChIKey: MYNASQNRZGAAPL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

The IUPAC name of 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 146268746) is 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

What is the SMILES notation for 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

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

What is the InChIKey of 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

The InChIKey is MYNASQNRZGAAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-4-7-14-25(15-8-5-2)18-26(21-12-10-9-11-13-21)22-16-20(6-3)23(27)17-24(22)30(28,29)19-25/h9-13,16-17,27H,4-8,14-15,18-19H2,1-3H3.

What are the key properties of 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 429.63 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 146268746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).