propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C14H15FO3S — CID 55475379

IUPACpropan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)sc2cccc(F)c12
InChIInChI=1S/C14H15FO3S/c1-8(2)18-14(16)13-9(7-17-3)12-10(15)5-4-6-11(12)19-13/h4-6,8H,7H2,1-3H3
InChIKeyCGKTXZWMBUEVSC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.75
Rot. Bonds4

About propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 55475379) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID55475379
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Namepropan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)sc2cccc(F)c12
InChIInChI=1S/C14H15FO3S/c1-8(2)18-14(16)13-9(7-17-3)12-10(15)5-4-6-11(12)19-13/h4-6,8H,7H2,1-3H3
InChIKeyCGKTXZWMBUEVSC-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736074
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736120
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736103
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389
2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 119202587
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736082
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 55475379) is propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OC(C)C)sc2cccc(F)c12.
What is the InChIKey of propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is CGKTXZWMBUEVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-8(2)18-14(16)13-9(7-17-3)12-10(15)5-4-6-11(12)19-13/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).