(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

C28H37NO4S — CID 146271943

About (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (PubChem CID 146271943) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
• PubChem CID: 146271943
• Molecular Formula: C28H37NO4S
• Molecular Weight: 483.67 g/mol
• Exact Mass: 483.24
• IUPAC Name: (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(CC)c(O/C=C/C(=O)O)cc2S(=O)C1
• InChI: InChI=1S/C28H37NO4S/c1-4-7-15-28(16-8-5-2)20-29(23-12-10-9-11-13-23)24-18-22(6-3)25(33-17-14-27(30)31)19-26(24)34(32)21-28/h9-14,17-19H,4-8,15-16,20-21H2,1-3H3,(H,30,31)/b17-14+
• InChIKey: LDKAKVSHYTUMPB-SAPNQHFASA-N
• XLogP: 6.85
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?

The IUPAC name of (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (CID 146271943) is (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(CC)c(O/C=C/C(=O)O)cc2S(=O)C1.

What is the InChIKey of (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?

The InChIKey is LDKAKVSHYTUMPB-SAPNQHFASA-N. The full InChI is InChI=1S/C28H37NO4S/c1-4-7-15-28(16-8-5-2)20-29(23-12-10-9-11-13-23)24-18-22(6-3)25(33-17-14-27(30)31)19-26(24)34(32)21-28/h9-14,17-19H,4-8,15-16,20-21H2,1-3H3,(H,30,31)/b17-14+.

What are the key properties of (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?

(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid has a molecular weight of 483.67 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 146271943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).