ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate

C26H32ClNO5S — CID 146272107

About ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate

ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate (PubChem CID 146272107) has the molecular formula C26H32ClNO5S and a molecular weight of 506.06 g/mol. Its IUPAC name is ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• PubChem CID: 146272107
• Molecular Formula: C26H32ClNO5S
• Molecular Weight: 506.06 g/mol
• Exact Mass: 505.17
• IUPAC Name: ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)OCC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C26H32ClNO5S/c1-4-7-14-26(5-2)18-28(20-11-9-8-10-12-20)22-16-21(27)23(17-24(22)34(30,31)19-26)33-15-13-25(29)32-6-3/h8-13,15-17H,4-7,14,18-19H2,1-3H3/b15-13+
• InChIKey: UKMNHPMYPYFIIT-FYWRMAATSA-N
• XLogP: 6.31
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.06
LogP ≤ 5	6.31
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-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate (CID 146272107) is ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

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

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

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

The InChIKey is UKMNHPMYPYFIIT-FYWRMAATSA-N. The full InChI is InChI=1S/C26H32ClNO5S/c1-4-7-14-26(5-2)18-28(20-11-9-8-10-12-20)22-16-21(27)23(17-24(22)34(30,31)19-26)33-15-13-25(29)32-6-3/h8-13,15-17H,4-7,14,18-19H2,1-3H3/b15-13+.

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

ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate has a molecular weight of 506.06 g/mol, XLogP of 6.31, 9 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-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate is sourced from PubChem (CID 146272107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).