ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C29H36F3NO4S2 — CID 146272018

About ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 146272018) has the molecular formula C29H36F3NO4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• PubChem CID: 146272018
• Molecular Formula: C29H36F3NO4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.20
• IUPAC Name: ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• SMILES: CCCCC1(CCCC)CN(c2ccc(F)c(F)c2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)C1
• InChI: InChI=1S/C29H36F3NO4S2/c1-5-8-12-29(13-9-6-2)18-33(20-10-11-21(30)22(31)14-20)24-15-26(38-4)25(16-27(24)39(35)19-29)37-17-23(32)28(34)36-7-3/h10-11,14-17H,5-9,12-13,18-19H2,1-4H3/b23-17-
• InChIKey: PNRNZFXMGOTGOH-QJOMJCCJSA-N
• XLogP: 8.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	8.07
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 (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The IUPAC name of ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 146272018) is ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCCCC1(CCCC)CN(c2ccc(F)c(F)c2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)C1.

What is the InChIKey of ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The InChIKey is PNRNZFXMGOTGOH-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H36F3NO4S2/c1-5-8-12-29(13-9-6-2)18-33(20-10-11-21(30)22(31)14-20)24-15-26(38-4)25(16-27(24)39(35)19-29)37-17-23(32)28(34)36-7-3/h10-11,14-17H,5-9,12-13,18-19H2,1-4H3/b23-17-.

What are the key properties of ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 583.74 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 146272018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).