[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate

C14H12F3NO2S — CID 91589618

IUPAC[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
SMILESCCSc1nc2cc(C(F)(F)F)ccc2c(C)c1OC=O
InChIInChI=1S/C14H12F3NO2S/c1-3-21-13-12(20-7-19)8(2)10-5-4-9(14(15,16)17)6-11(10)18-13/h4-7H,3H2,1-2H3
InChIKeySKQYERUZNFPQBZ-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.21
Rot. Bonds4

About [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate

[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate (PubChem CID 91589618) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate.

Molecular Properties

Compound Name[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
PubChem CID91589618
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
SMILESCCSc1nc2cc(C(F)(F)F)ccc2c(C)c1OC=O
InChIInChI=1S/C14H12F3NO2S/c1-3-21-13-12(20-7-19)8(2)10-5-4-9(14(15,16)17)6-11(10)18-13/h4-7H,3H2,1-2H3
InChIKeySKQYERUZNFPQBZ-UHFFFAOYSA-N
XLogP4.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate 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-chloro-9-methyl-6-(trifluoromethyl)acridine
CID 146170270
[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate
CID 174646628
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
CID 67134021
N-(2,2-dimethylpropyl)-2-ethylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 46911493
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750
4-methyl-7-(trifluoromethyl)quinolin-3-ol
CID 105484353
3-methyl-6-(trifluoromethyl)quinoxaline-2-carbaldehyde
CID 87324786
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
9-methyl-6-(trifluoromethyl)acridine-4-carbonyl chloride
CID 154246246
2-methyl-7-(trifluoromethyl)quinoline-4-carboxamide
CID 82574068
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632

Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate?
The IUPAC name of [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate (CID 91589618) is [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate.
What is the SMILES notation for [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate?
The canonical SMILES for [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate is CCSc1nc2cc(C(F)(F)F)ccc2c(C)c1OC=O.
What is the InChIKey of [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate?
The InChIKey is SKQYERUZNFPQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-3-21-13-12(20-7-19)8(2)10-5-4-9(14(15,16)17)6-11(10)18-13/h4-7H,3H2,1-2H3.
What are the key properties of [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate?
[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate has a molecular weight of 315.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate is sourced from PubChem (CID 91589618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).