2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate

C29H39NO3S2 — CID 169162425

About 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate

2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate (PubChem CID 169162425) has the molecular formula C29H39NO3S2 and a molecular weight of 513.77 g/mol. Its IUPAC name is 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• PubChem CID: 169162425
• Molecular Formula: C29H39NO3S2
• Molecular Weight: 513.77 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate
• SMILES: CCCCC1CN(c2ccccc2)c2cc(SC)c(O/C=C/C(=O)OC(C)(C)CC)cc2SC1C
• InChI: InChI=1S/C29H39NO3S2/c1-7-9-13-22-20-30(23-14-11-10-12-15-23)24-18-27(34-6)25(19-26(24)35-21(22)3)32-17-16-28(31)33-29(4,5)8-2/h10-12,14-19,21-22H,7-9,13,20H2,1-6H3/b17-16+
• InChIKey: TZHOFJHXLPYGNO-WUKNDPDISA-N
• XLogP: 8.47
• TPSA: 38.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	8.47
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 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The IUPAC name of 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate (CID 169162425) is 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate.

What is the SMILES notation for 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The canonical SMILES for 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate is CCCCC1CN(c2ccccc2)c2cc(SC)c(O/C=C/C(=O)OC(C)(C)CC)cc2SC1C.

What is the InChIKey of 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

The InChIKey is TZHOFJHXLPYGNO-WUKNDPDISA-N. The full InChI is InChI=1S/C29H39NO3S2/c1-7-9-13-22-20-30(23-14-11-10-12-15-23)24-18-27(34-6)25(19-26(24)35-21(22)3)32-17-16-28(31)33-29(4,5)8-2/h10-12,14-19,21-22H,7-9,13,20H2,1-6H3/b17-16+.

What are the key properties of 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate?

2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate has a molecular weight of 513.77 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate is sourced from PubChem (CID 169162425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).