ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate

C28H37NO4S2 — CID 146271864

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

ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate (PubChem CID 146271864) has the molecular formula C28H37NO4S2 and a molecular weight of 515.74 g/mol. Its IUPAC name is ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• PubChem CID: 146271864
• Molecular Formula: C28H37NO4S2
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.22
• IUPAC Name: ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SCC)c(O/C=C/C(=O)OCC)cc2S(=O)C1
• InChI: InChI=1S/C28H37NO4S2/c1-5-9-16-28(6-2)20-29(22-13-11-10-12-14-22)23-18-25(34-8-4)24(19-26(23)35(31)21-28)33-17-15-27(30)32-7-3/h10-15,17-19H,5-9,16,20-21H2,1-4H3/b17-15+
• InChIKey: KNZSVYZQRPKKSR-BMRADRMJSA-N
• XLogP: 7.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	7.10
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 ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate (CID 146271864) is ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

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

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

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

The InChIKey is KNZSVYZQRPKKSR-BMRADRMJSA-N. The full InChI is InChI=1S/C28H37NO4S2/c1-5-9-16-28(6-2)20-29(22-13-11-10-12-14-22)23-18-25(34-8-4)24(19-26(23)35(31)21-28)33-17-15-27(30)32-7-3/h10-15,17-19H,5-9,16,20-21H2,1-4H3/b17-15+.

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

ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate has a molecular weight of 515.74 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate is sourced from PubChem (CID 146271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).