methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate

C18H13ClF3NO3S — CID 118006280

IUPACmethyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)s3)c(Cl)c2c1
InChIInChI=1S/C18H13ClF3NO3S/c1-25-16-12(8-10-4-6-14(27-10)18(20,21)22)15(19)11-7-9(17(24)26-2)3-5-13(11)23-16/h3-7H,8H2,1-2H3
InChIKeyIKPLFTGVIYFBAB-UHFFFAOYSA-N
MW415.82 g/mol
LogP5.35
Rot. Bonds4

About methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate

methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate (PubChem CID 118006280) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate
PubChem CID118006280
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC Namemethyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)s3)c(Cl)c2c1
InChIInChI=1S/C18H13ClF3NO3S/c1-25-16-12(8-10-4-6-14(27-10)18(20,21)22)15(19)11-7-9(17(24)26-2)3-5-13(11)23-16/h3-7H,8H2,1-2H3
InChIKeyIKPLFTGVIYFBAB-UHFFFAOYSA-N
XLogP5.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.82
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate?
The IUPAC name of methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate (CID 118006280) is methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate is COC(=O)c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)s3)c(Cl)c2c1.
What is the InChIKey of methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate?
The InChIKey is IKPLFTGVIYFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c1-25-16-12(8-10-4-6-14(27-10)18(20,21)22)15(19)11-7-9(17(24)26-2)3-5-13(11)23-16/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate?
methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate has a molecular weight of 415.82 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methoxy-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]quinoline-6-carboxylate is sourced from PubChem (CID 118006280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).