(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C22H13ClN2O2S — CID 7856372

IUPAC(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESN#Cc1cccc(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIInChI=1S/C22H13ClN2O2S/c23-21-9-8-20(28-21)19-11-17(16-6-1-2-7-18(16)25-19)22(26)27-13-15-5-3-4-14(10-15)12-24/h1-11H,13H2
InChIKeyVWVGIQDDGIKYIM-UHFFFAOYSA-N
MW404.88 g/mol
LogP5.85
Rot. Bonds4

About (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 7856372) has the molecular formula C22H13ClN2O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID7856372
Molecular FormulaC22H13ClN2O2S
Molecular Weight404.88 g/mol
Exact Mass404.04
IUPAC Name(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESN#Cc1cccc(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIInChI=1S/C22H13ClN2O2S/c23-21-9-8-20(28-21)19-11-17(16-6-1-2-7-18(16)25-19)22(26)27-13-15-5-3-4-14(10-15)12-24/h1-11H,13H2
InChIKeyVWVGIQDDGIKYIM-UHFFFAOYSA-N
XLogP5.85
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.88
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-phenylmethoxyquinoline-4-carboxamide
CID 18229256
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2400006
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 55398558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 41153278
2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3689968
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2438228
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2570075
(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5179885
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2373942
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 7856372) is (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is N#Cc1cccc(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is VWVGIQDDGIKYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O2S/c23-21-9-8-20(28-21)19-11-17(16-6-1-2-7-18(16)25-19)22(26)27-13-15-5-3-4-14(10-15)12-24/h1-11H,13H2.
What are the key properties of (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 7856372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).