tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate

C28H39NO5S2 — CID 175484348

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

tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate (PubChem CID 175484348) has the molecular formula C28H39NO5S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate
• PubChem CID: 175484348
• Molecular Formula: C28H39NO5S2
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate
• SMILES: CCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C/C(=O)OC(C)(C)C)cc2S(O)(O)N1
• InChI: InChI=1S/C28H39NO5S2/c1-6-8-14-21-17-22(20-12-10-9-11-13-20)23-18-25(35-7-2)24(19-26(23)36(31,32)29-21)33-16-15-27(30)34-28(3,4)5/h9-13,15-16,18-19,21-22,29,31-32H,6-8,14,17H2,1-5H3/b16-15+
• InChIKey: XNWVBXJMMTYGSU-FOCLMDBBSA-N
• XLogP: 7.74
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
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-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate (CID 175484348) is tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate.

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

The canonical SMILES for tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate is CCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C/C(=O)OC(C)(C)C)cc2S(O)(O)N1.

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

The InChIKey is XNWVBXJMMTYGSU-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H39NO5S2/c1-6-8-14-21-17-22(20-12-10-9-11-13-20)23-18-25(35-7-2)24(19-26(23)36(31,32)29-21)33-16-15-27(30)34-28(3,4)5/h9-13,15-16,18-19,21-22,29,31-32H,6-8,14,17H2,1-5H3/b16-15+.

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

tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate has a molecular weight of 533.76 g/mol, XLogP of 7.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4,2-benzothiazepin-8-yl)oxy]prop-2-enoate is sourced from PubChem (CID 175484348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).