butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate

C25H31F2NO3S2 — CID 163389076

About butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate

butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 163389076) has the molecular formula C25H31F2NO3S2 and a molecular weight of 495.66 g/mol. Its IUPAC name is butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate
• PubChem CID: 163389076
• Molecular Formula: C25H31F2NO3S2
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.17
• IUPAC Name: butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate
• SMILES: CCCC.CCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccc(F)cc1)CCCS2
• InChI: InChI=1S/C21H21F2NO3S2.C4H10/c1-3-26-21(25)16(23)13-27-18-12-19-17(11-20(18)28-2)24(9-4-10-29-19)15-7-5-14(22)6-8-15;1-3-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3;3-4H2,1-2H3/b16-13-
• InChIKey: AEFTUAGXVCPDAZ-UNVLYCKESA-N
• XLogP: 7.74
• TPSA: 38.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	7.74
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 butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate?

The IUPAC name of butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate (CID 163389076) is butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate.

What is the SMILES notation for butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate?

The canonical SMILES for butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate is CCCC.CCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccc(F)cc1)CCCS2.

What is the InChIKey of butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate?

The InChIKey is AEFTUAGXVCPDAZ-UNVLYCKESA-N. The full InChI is InChI=1S/C21H21F2NO3S2.C4H10/c1-3-26-21(25)16(23)13-27-18-12-19-17(11-20(18)28-2)24(9-4-10-29-19)15-7-5-14(22)6-8-15;1-3-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3;3-4H2,1-2H3/b16-13-;.

What are the key properties of butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate?

butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 495.66 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 163389076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).