ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C52H64F2N2O10S4 — CID 158837067

IUPACethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.CCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/2C26H32FNO5S2/c2*1-5-13-26(6-2)17-28(19-11-9-8-10-12-19)21-14-23(34-4)22(15-24(21)35(30,31)18-26)33-16-20(27)25(29)32-7-3/h2*8-12,14-16H,5-7,13,17-18H2,1-4H3/b2*20-16-/t2*26-/m10/s1
InChIKeyIXTPTHDFZMTQGJ-BCHLSTDPSA-N
MW1043.35 g/mol
LogP12.57
Rot. Bonds18

About ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 158837067) has the molecular formula C52H64F2N2O10S4 and a molecular weight of 1043.35 g/mol. Its IUPAC name is ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
PubChem CID158837067
Molecular FormulaC52H64F2N2O10S4
Molecular Weight1043.35 g/mol
Exact Mass1042.34
IUPAC Nameethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.CCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/2C26H32FNO5S2/c2*1-5-13-26(6-2)17-28(19-11-9-8-10-12-19)21-14-23(34-4)22(15-24(21)35(30,31)18-26)33-16-20(27)25(29)32-7-3/h2*8-12,14-16H,5-7,13,17-18H2,1-4H3/b2*20-16-/t2*26-/m10/s1
InChIKeyIXTPTHDFZMTQGJ-BCHLSTDPSA-N
XLogP12.57
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.35
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175844683
ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
CID 146272013
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146271846
(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one
CID 159687373
2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442453
(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146272077
methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
CID 146271875
(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146268918
(Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268921
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
(2S)-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618705
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
CID 170940821

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 158837067) is ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.CCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.
What is the InChIKey of ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The InChIKey is IXTPTHDFZMTQGJ-BCHLSTDPSA-N. The full InChI is InChI=1S/2C26H32FNO5S2/c2*1-5-13-26(6-2)17-28(19-11-9-8-10-12-19)21-14-23(34-4)22(15-24(21)35(30,31)18-26)33-16-20(27)25(29)32-7-3/h2*8-12,14-16H,5-7,13,17-18H2,1-4H3/b2*20-16-/t2*26-/m10/s1.
What are the key properties of ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 1043.35 g/mol, XLogP of 12.57, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 158837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).