[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C17H14F3NO3S — CID 7618941

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)-c1ccccc1CC2)NCC(F)(F)F
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)9-21-14(22)8-24-16(23)13-7-11-6-5-10-3-1-2-4-12(10)15(11)25-13/h1-4,7H,5-6,8-9H2,(H,21,22)
InChIKeyPGVNAPLVBDPVJX-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.35
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7618941) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7618941
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)-c1ccccc1CC2)NCC(F)(F)F
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)9-21-14(22)8-24-16(23)13-7-11-6-5-10-3-1-2-4-12(10)15(11)25-13/h1-4,7H,5-6,8-9H2,(H,21,22)
InChIKeyPGVNAPLVBDPVJX-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-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-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8902745
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619914
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512718
3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 24557088
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512723
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-amino-5-methylthiophene-2-carboxylate
CID 61492308
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 9456282

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7618941) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is O=C(COC(=O)c1cc2c(s1)-c1ccccc1CC2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is PGVNAPLVBDPVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)9-21-14(22)8-24-16(23)13-7-11-6-5-10-3-1-2-4-12(10)15(11)25-13/h1-4,7H,5-6,8-9H2,(H,21,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7618941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).