(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate

C14H12F2O2S — CID 69182537

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate
SMILESCC(CCOC(=O)c1cc2ccccc2s1)=C(F)F
InChIInChI=1S/C14H12F2O2S/c1-9(13(15)16)6-7-18-14(17)12-8-10-4-2-3-5-11(10)19-12/h2-5,8H,6-7H2,1H3
InChIKeyOIGPGIREBSXSGK-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.62
Rot. Bonds4

About (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate (PubChem CID 69182537) has the molecular formula C14H12F2O2S and a molecular weight of 282.31 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate
PubChem CID69182537
Molecular FormulaC14H12F2O2S
Molecular Weight282.31 g/mol
Exact Mass282.05
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate
SMILESCC(CCOC(=O)c1cc2ccccc2s1)=C(F)F
InChIInChI=1S/C14H12F2O2S/c1-9(13(15)16)6-7-18-14(17)12-8-10-4-2-3-5-11(10)19-12/h2-5,8H,6-7H2,1H3
InChIKeyOIGPGIREBSXSGK-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
(4,4-difluoro-3-methylbut-3-enyl) 1H-pyrrole-2-carboxylate
CID 69182592
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
bis(1-benzothiophen-2-yl)methanone
CID 5330534
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489791
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate (CID 69182537) is (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate is CC(CCOC(=O)c1cc2ccccc2s1)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate?
The InChIKey is OIGPGIREBSXSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O2S/c1-9(13(15)16)6-7-18-14(17)12-8-10-4-2-3-5-11(10)19-12/h2-5,8H,6-7H2,1H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 69182537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).