methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate

C29H26F3NO5S — CID 170960102

IUPACmethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1
InChIInChI=1S/C29H26F3NO5S/c1-28(2,3)38-27(35)33-18-8-10-19(11-9-18)37-24-21-12-6-16(26(34)36-5)14-23(21)39-25(24)20-13-7-17(30)15-22(20)29(4,31)32/h6-15H,1-5H3,(H,33,35)
InChIKeyLKRSNZYWHMSCMI-UHFFFAOYSA-N
MW557.59 g/mol
LogP8.74
Rot. Bonds6

About methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate

methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate (PubChem CID 170960102) has the molecular formula C29H26F3NO5S and a molecular weight of 557.59 g/mol. Its IUPAC name is methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate
PubChem CID170960102
Molecular FormulaC29H26F3NO5S
Molecular Weight557.59 g/mol
Exact Mass557.15
IUPAC Namemethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1
InChIInChI=1S/C29H26F3NO5S/c1-28(2,3)38-27(35)33-18-8-10-19(11-9-18)37-24-21-12-6-16(26(34)36-5)14-23(21)39-25(24)20-13-7-17(30)15-22(20)29(4,31)32/h6-15H,1-5H3,(H,33,35)
InChIKeyLKRSNZYWHMSCMI-UHFFFAOYSA-N
XLogP8.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate
CID 170960101
2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid
CID 168874153
3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde
CID 170960091
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
CID 139408875
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
CID 112988623
tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9379254
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146370807
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate (CID 170960102) is methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1.
What is the InChIKey of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate?
The InChIKey is LKRSNZYWHMSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO5S/c1-28(2,3)38-27(35)33-18-8-10-19(11-9-18)37-24-21-12-6-16(26(34)36-5)14-23(21)39-25(24)20-13-7-17(30)15-22(20)29(4,31)32/h6-15H,1-5H3,(H,33,35).
What are the key properties of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate?
methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate has a molecular weight of 557.59 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 170960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).