ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate

C13H12ClNO3S — CID 54772918

IUPACethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)c(OC)cc2c1=S
InChIInChI=1S/C13H12ClNO3S/c1-3-18-13(16)8-6-15-10-5-9(14)11(17-2)4-7(10)12(8)19/h4-6H,3H2,1-2H3,(H,15,19)
InChIKeyFENYPPNUJCTKNZ-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.74
Rot. Bonds3

About ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate

ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate (PubChem CID 54772918) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
PubChem CID54772918
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)c(OC)cc2c1=S
InChIInChI=1S/C13H12ClNO3S/c1-3-18-13(16)8-6-15-10-5-9(14)11(17-2)4-7(10)12(8)19/h4-6H,3H2,1-2H3,(H,15,19)
InChIKeyFENYPPNUJCTKNZ-UHFFFAOYSA-N
XLogP3.74
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
ethyl 7-chloro-6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 54773034
ethyl 7-chloro-4-(dimethylamino)-6-methoxyquinoline-3-carboxylate
CID 54772978
chlorobenzene;ethyl 6,8-difluoro-4-sulfanylidene-1H-quinoline-3-carboxylate
CID 19032482
4-(6-chloro-5-methoxy-1H-indol-3-yl)-N-ethylbutanamide
CID 67673227
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate (CID 54772918) is ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Cl)c(OC)cc2c1=S.
What is the InChIKey of ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate?
The InChIKey is FENYPPNUJCTKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-3-18-13(16)8-6-15-10-5-9(14)11(17-2)4-7(10)12(8)19/h4-6H,3H2,1-2H3,(H,15,19).
What are the key properties of ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate?
ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54772918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).