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

C30H42N2O5S — CID 146272133

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

tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 146272133) has the molecular formula C30H42N2O5S and a molecular weight of 542.74 g/mol. Its IUPAC name is tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate
• PubChem CID: 146272133
• Molecular Formula: C30H42N2O5S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.28
• IUPAC Name: tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-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(N(C)C)c(O/C=C/C(=O)OC(C)(C)C)cc2S(=O)(=O)C1
• InChI: InChI=1S/C30H42N2O5S/c1-8-10-17-30(9-2)21-32(23-14-12-11-13-15-23)25-19-24(31(6)7)26(20-27(25)38(34,35)22-30)36-18-16-28(33)37-29(3,4)5/h11-16,18-20H,8-10,17,21-22H2,1-7H3/b18-16+
• InChIKey: LIOPAOJHHCOBKY-FBMGVBCBSA-N
• XLogP: 6.50
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate (CID 146272133) is tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-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 tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-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(N(C)C)c(O/C=C/C(=O)OC(C)(C)C)cc2S(=O)(=O)C1.

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

The InChIKey is LIOPAOJHHCOBKY-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H42N2O5S/c1-8-10-17-30(9-2)21-32(23-14-12-11-13-15-23)25-19-24(31(6)7)26(20-27(25)38(34,35)22-30)36-18-16-28(33)37-29(3,4)5/h11-16,18-20H,8-10,17,21-22H2,1-7H3/b18-16+.

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

tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 542.74 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[[3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 146272133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).