ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate

C19H16F3N3O2S — CID 38467654

IUPACethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccc(C(F)(F)F)n2)nc2ccccc2c1C
InChIInChI=1S/C19H16F3N3O2S/c1-3-27-17(26)16-11(2)12-6-4-5-7-13(12)24-14(16)10-28-18-23-9-8-15(25-18)19(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeySDGHKPMKTAYQGX-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.82
Rot. Bonds5

About ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 38467654) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate
PubChem CID38467654
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Nameethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccc(C(F)(F)F)n2)nc2ccccc2c1C
InChIInChI=1S/C19H16F3N3O2S/c1-3-27-17(26)16-11(2)12-6-4-5-7-13(12)24-14(16)10-28-18-23-9-8-15(25-18)19(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeySDGHKPMKTAYQGX-UHFFFAOYSA-N
XLogP4.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-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

Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
CID 134146336
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
Ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
Ethyl 5-amino-2-methyl-4-(pyridin-4-yl)-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 44445184
ethyl 5-amino-2-methyl-4-pyridin-4-yl-7,8,9,10-tetrahydro-6H-cyclohepta[b][1,8]naphthyridine-3-carboxylate
CID 44445185
Ethyl 4-[(8-methylsulfanyl-5,6-dihydropyrimido[4,5-f]quinazolin-2-yl)amino]benzoate
CID 145982144
Ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155535088
Ethyl 5-(dimethylamino)-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylate
CID 2745338
Ethyl 5-morpholin-4-yl-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylate
CID 2809346
Ethyl 4-[(2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258403
Ethyl 4-[(2,4-difluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate (CID 38467654) is ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2nccc(C(F)(F)F)n2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is SDGHKPMKTAYQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-3-27-17(26)16-11(2)12-6-4-5-7-13(12)24-14(16)10-28-18-23-9-8-15(25-18)19(20,21)22/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 38467654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).