methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate

C13H11FO2S — CID 59625710

IUPACmethyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(F)ccc2c1C1CC1
InChIInChI=1S/C13H11FO2S/c1-16-13(15)12-11(7-2-3-7)9-5-4-8(14)6-10(9)17-12/h4-7H,2-3H2,1H3
InChIKeyZTQOHGBITJSBMB-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.70
Rot. Bonds2

About methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate

methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 59625710) has the molecular formula C13H11FO2S and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID59625710
Molecular FormulaC13H11FO2S
Molecular Weight250.29 g/mol
Exact Mass250.05
IUPAC Namemethyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(F)ccc2c1C1CC1
InChIInChI=1S/C13H11FO2S/c1-16-13(15)12-11(7-2-3-7)9-5-4-8(14)6-10(9)17-12/h4-7H,2-3H2,1H3
InChIKeyZTQOHGBITJSBMB-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
CID 131331156
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 58817546
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
N-[(3-cyclopropyl-6-fluoro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 102972365
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide
CID 75493483
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
methyl 3-amino-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
CID 36995603

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate (CID 59625710) is methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(F)ccc2c1C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZTQOHGBITJSBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO2S/c1-16-13(15)12-11(7-2-3-7)9-5-4-8(14)6-10(9)17-12/h4-7H,2-3H2,1H3.
What are the key properties of methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 59625710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).