(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one

C26H33NO4S2 — CID 159687373

About (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one

(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one (PubChem CID 159687373) has the molecular formula C26H33NO4S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one
• PubChem CID: 159687373
• Molecular Formula: C26H33NO4S2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.19
• IUPAC Name: (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C/C(C)=O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C26H33NO4S2/c1-5-7-14-26(6-2)18-27(21-11-9-8-10-12-21)22-16-24(32-4)23(31-15-13-20(3)28)17-25(22)33(29,30)19-26/h8-13,15-17H,5-7,14,18-19H2,1-4H3/b15-13+
• InChIKey: JJEKPLLZMQDRSU-FYWRMAATSA-N
• XLogP: 6.40
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one?

The IUPAC name of (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one (CID 159687373) is (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one.

What is the SMILES notation for (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one?

The canonical SMILES for (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C/C(C)=O)cc2S(=O)(=O)C1.

What is the InChIKey of (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one?

The InChIKey is JJEKPLLZMQDRSU-FYWRMAATSA-N. The full InChI is InChI=1S/C26H33NO4S2/c1-5-7-14-26(6-2)18-27(21-11-9-8-10-12-21)22-16-24(32-4)23(31-15-13-20(3)28)17-25(22)33(29,30)19-26/h8-13,15-17H,5-7,14,18-19H2,1-4H3/b15-13+.

What are the key properties of (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one?

(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one has a molecular weight of 487.69 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one is sourced from PubChem (CID 159687373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).