[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C17H13FO4S — CID 8506393

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2oc3c(F)cccc3c2C)s1
InChIInChI=1S/C17H13FO4S/c1-9-6-7-14(23-9)13(19)8-21-17(20)15-10(2)11-4-3-5-12(18)16(11)22-15/h3-7H,8H2,1-2H3
InChIKeyXXANHVGEJSGUOB-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.29
Rot. Bonds4

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8506393) has the molecular formula C17H13FO4S and a molecular weight of 332.35 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8506393
Molecular FormulaC17H13FO4S
Molecular Weight332.35 g/mol
Exact Mass332.05
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2oc3c(F)cccc3c2C)s1
InChIInChI=1S/C17H13FO4S/c1-9-6-7-14(23-9)13(19)8-21-17(20)15-10(2)11-4-3-5-12(18)16(11)22-15/h3-7H,8H2,1-2H3
InChIKeyXXANHVGEJSGUOB-UHFFFAOYSA-N
XLogP4.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811825
2-(2,6-difluorophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 113223306
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567574
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43021599
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811824
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567500
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567569
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43026736
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766177
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567524

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8506393) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2oc3c(F)cccc3c2C)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XXANHVGEJSGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4S/c1-9-6-7-14(23-9)13(19)8-21-17(20)15-10(2)11-4-3-5-12(18)16(11)22-15/h3-7H,8H2,1-2H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8506393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).