ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C34H39F2NO6S2 — CID 175560993

IUPACethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C34H39F2NO6S2/c1-5-8-9-26-18-28(24-12-14-25(35)15-13-24)29-19-32(44-7-3)31(43-22-30(36)34(38)42-6-2)20-33(29)45(39,40)37(26)21-23-10-16-27(41-4)17-11-23/h10-17,19-20,22,26,28H,5-9,18,21H2,1-4H3/b30-22-
InChIKeyUKAVEHCSXYORFX-SWKFRHMKSA-N
MW659.82 g/mol
LogP7.98
Rot. Bonds13

About ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 175560993) has the molecular formula C34H39F2NO6S2 and a molecular weight of 659.82 g/mol. Its IUPAC name is ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
PubChem CID175560993
Molecular FormulaC34H39F2NO6S2
Molecular Weight659.82 g/mol
Exact Mass659.22
IUPAC Nameethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C34H39F2NO6S2/c1-5-8-9-26-18-28(24-12-14-25(35)15-13-24)29-19-32(44-7-3)31(43-22-30(36)34(38)42-6-2)20-33(29)45(39,40)37(26)21-23-10-16-27(41-4)17-11-23/h10-17,19-20,22,26,28H,5-9,18,21H2,1-4H3/b30-22-
InChIKeyUKAVEHCSXYORFX-SWKFRHMKSA-N
XLogP7.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 175560993) is ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The InChIKey is UKAVEHCSXYORFX-SWKFRHMKSA-N. The full InChI is InChI=1S/C34H39F2NO6S2/c1-5-8-9-26-18-28(24-12-14-25(35)15-13-24)29-19-32(44-7-3)31(43-22-30(36)34(38)42-6-2)20-33(29)45(39,40)37(26)21-23-10-16-27(41-4)17-11-23/h10-17,19-20,22,26,28H,5-9,18,21H2,1-4H3/b30-22-.
What are the key properties of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 659.82 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 175560993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).