6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate

C21H9Cl2F3NO2S- — CID 2554599

IUPAC6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H10Cl2F3NO2S/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1
InChIKeyAPOIOHNTSFXPSH-UHFFFAOYSA-M
MW467.28 g/mol
LogP6.32
Rot. Bonds3

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

6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate (PubChem CID 2554599) has the molecular formula C21H9Cl2F3NO2S- and a molecular weight of 467.28 g/mol. Its IUPAC name is 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Name6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate
PubChem CID2554599
Molecular FormulaC21H9Cl2F3NO2S-
Molecular Weight467.28 g/mol
Exact Mass465.97
IUPAC Name6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H10Cl2F3NO2S/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1
InChIKeyAPOIOHNTSFXPSH-UHFFFAOYSA-M
XLogP6.32
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate?
The IUPAC name of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate (CID 2554599) is 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate.
What is the SMILES notation for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate?
The canonical SMILES for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate is O=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)s2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate?
The InChIKey is APOIOHNTSFXPSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H10Cl2F3NO2S/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1.
What are the key properties of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate?
6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate has a molecular weight of 467.28 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate is sourced from PubChem (CID 2554599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).