methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate

C26H34FNO5S2 — CID 162773329

IUPACmethyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate
SMILESCCC1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OCC(C)(C)C(=O)OC)cc2S(=O)(=O)C1
InChIInChI=1S/C26H34FNO5S2/c1-7-26(8-2)15-28(19-11-9-18(27)10-12-19)20-13-22(34-6)21(14-23(20)35(30,31)17-26)33-16-25(3,4)24(29)32-5/h9-14H,7-8,15-17H2,1-6H3
InChIKeyXMCYPMYEZQTMLQ-UHFFFAOYSA-N
MW523.69 g/mol
LogP5.86
Rot. Bonds8

About methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate

methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate (PubChem CID 162773329) has the molecular formula C26H34FNO5S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate
PubChem CID162773329
Molecular FormulaC26H34FNO5S2
Molecular Weight523.69 g/mol
Exact Mass523.19
IUPAC Namemethyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate
SMILESCCC1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OCC(C)(C)C(=O)OC)cc2S(=O)(=O)C1
InChIInChI=1S/C26H34FNO5S2/c1-7-26(8-2)15-28(19-11-9-18(27)10-12-19)20-13-22(34-6)21(14-23(20)35(30,31)17-26)33-16-25(3,4)24(29)32-5/h9-14H,7-8,15-17H2,1-6H3
InChIKeyXMCYPMYEZQTMLQ-UHFFFAOYSA-N
XLogP5.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[[(3S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 155025282
(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618676
(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 154618716
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
methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
CID 162773339
methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
CID 154618738
(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-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 19599348
3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
CID 166505264
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate (CID 162773329) is methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate is CCC1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OCC(C)(C)C(=O)OC)cc2S(=O)(=O)C1.
What is the InChIKey of methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate?
The InChIKey is XMCYPMYEZQTMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5S2/c1-7-26(8-2)15-28(19-11-9-18(27)10-12-19)20-13-22(34-6)21(14-23(20)35(30,31)17-26)33-16-25(3,4)24(29)32-5/h9-14H,7-8,15-17H2,1-6H3.
What are the key properties of methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate has a molecular weight of 523.69 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 162773329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).