[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate

C16H12O4S — CID 40755914

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
SMILESCc1c(C(=O)COC(=O)c2ccco2)sc2ccccc12
InChIInChI=1S/C16H12O4S/c1-10-11-5-2-3-7-14(11)21-15(10)12(17)9-20-16(18)13-6-4-8-19-13/h2-8H,9H2,1H3
InChIKeyQLYODHPANFGBGY-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.84
Rot. Bonds4

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate (PubChem CID 40755914) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
PubChem CID40755914
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
SMILESCc1c(C(=O)COC(=O)c2ccco2)sc2ccccc12
InChIInChI=1S/C16H12O4S/c1-10-11-5-2-3-7-14(11)21-15(10)12(17)9-20-16(18)13-6-4-8-19-13/h2-8H,9H2,1H3
InChIKeyQLYODHPANFGBGY-UHFFFAOYSA-N
XLogP3.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 55445325
(3-chloro-1-benzothiophen-2-yl)methyl furan-2-carboxylate
CID 24557190
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 110889129
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748
methyl 5-[(3-methyl-1-benzothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 8666323
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
bromomethyl furan-2-carboxylate
CID 54363056

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate (CID 40755914) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate is Cc1c(C(=O)COC(=O)c2ccco2)sc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is QLYODHPANFGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c1-10-11-5-2-3-7-14(11)21-15(10)12(17)9-20-16(18)13-6-4-8-19-13/h2-8H,9H2,1H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 40755914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).