(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

C20H17FO6S — CID 33275841

IUPAC(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C20H17FO6S/c1-4-25-20(24)18-12(17-13(21)6-5-7-14(17)28-18)9-26-19(23)16-10(2)8-15(22)27-11(16)3/h5-8H,4,9H2,1-3H3
InChIKeyKVIYBHVUPROFSU-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.14
Rot. Bonds5

About (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 33275841) has the molecular formula C20H17FO6S and a molecular weight of 404.42 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID33275841
Molecular FormulaC20H17FO6S
Molecular Weight404.42 g/mol
Exact Mass404.07
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C20H17FO6S/c1-4-25-20(24)18-12(17-13(21)6-5-7-14(17)28-18)9-26-19(23)16-10(2)8-15(22)27-11(16)3/h5-8H,4,9H2,1-3H3
InChIKeyKVIYBHVUPROFSU-UHFFFAOYSA-N
XLogP4.14
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 7700491
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 46824389
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18556188

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 33275841) is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(C)cc(=O)oc1C.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is KVIYBHVUPROFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO6S/c1-4-25-20(24)18-12(17-13(21)6-5-7-14(17)28-18)9-26-19(23)16-10(2)8-15(22)27-11(16)3/h5-8H,4,9H2,1-3H3.
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 33275841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).