cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid

C15H17FO5S — CID 142319762

IUPACcyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
SMILESC1CC1.COc1cc2sc(C=O)cc2c(F)c1OC.O=CO
InChIInChI=1S/C11H9FO3S.C3H6.CH2O2/c1-14-8-4-9-7(3-6(5-13)16-9)10(12)11(8)15-2;1-2-3-1;2-1-3/h3-5H,1-2H3;1-3H2;1H,(H,2,3)
InChIKeyLBKOBICWQQFHTM-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.74
Rot. Bonds3

About cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid

cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid (PubChem CID 142319762) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid.

Molecular Properties

Compound Namecyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
PubChem CID142319762
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Namecyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
SMILESC1CC1.COc1cc2sc(C=O)cc2c(F)c1OC.O=CO
InChIInChI=1S/C11H9FO3S.C3H6.CH2O2/c1-14-8-4-9-7(3-6(5-13)16-9)10(12)11(8)15-2;1-2-3-1;2-1-3/h3-5H,1-2H3;1-3H2;1H,(H,2,3)
InChIKeyLBKOBICWQQFHTM-UHFFFAOYSA-N
XLogP3.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
chloro-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)methanol
CID 139573769
[2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid
CID 170614035
(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid
CID 170447719
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
CID 166928621
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803
methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
CID 166929000
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
CID 117480789
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate
CID 166928726

Frequently Asked Questions

What is the IUPAC name of cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid?
The IUPAC name of cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid (CID 142319762) is cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid.
What is the SMILES notation for cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid?
The canonical SMILES for cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid is C1CC1.COc1cc2sc(C=O)cc2c(F)c1OC.O=CO.
What is the InChIKey of cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid?
The InChIKey is LBKOBICWQQFHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3S.C3H6.CH2O2/c1-14-8-4-9-7(3-6(5-13)16-9)10(12)11(8)15-2;1-2-3-1;2-1-3/h3-5H,1-2H3;1-3H2;1H,(H,2,3).
What are the key properties of cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid?
cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid has a molecular weight of 328.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid is sourced from PubChem (CID 142319762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).