ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate

C13H10FNO3S — CID 143517128

IUPACethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
SMILESC=COC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1
InChIInChI=1S/C13H10FNO3S/c1-2-18-13(17)10-5-7-3-4-8(6-9(7)19-10)11(14)12(15)16/h2-6,11H,1H2,(H2,15,16)
InChIKeyYMNGDNXHNRYHPY-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.70
Rot. Bonds4

About ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate

ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate (PubChem CID 143517128) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
PubChem CID143517128
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Nameethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
SMILESC=COC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1
InChIInChI=1S/C13H10FNO3S/c1-2-18-13(17)10-5-7-3-4-8(6-9(7)19-10)11(14)12(15)16/h2-6,11H,1H2,(H2,15,16)
InChIKeyYMNGDNXHNRYHPY-UHFFFAOYSA-N
XLogP2.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
CID 57443978
tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 68694547
6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid
CID 68692134
prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168981246
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate (CID 143517128) is ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate is C=COC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1.
What is the InChIKey of ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is YMNGDNXHNRYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c1-2-18-13(17)10-5-7-3-4-8(6-9(7)19-10)11(14)12(15)16/h2-6,11H,1H2,(H2,15,16).
What are the key properties of ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate?
ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 143517128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).