2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate

C18H14NO2S- — CID 5079957

IUPAC2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
SMILESCCc1ccc(Sc2cc(C(=O)[O-])c3ccccc3n2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)/p-1
InChIKeyLZIGNWNAVPGLTG-UHFFFAOYSA-M
MW308.38 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate

2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate (PubChem CID 5079957) has the molecular formula C18H14NO2S- and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
PubChem CID5079957
Molecular FormulaC18H14NO2S-
Molecular Weight308.38 g/mol
Exact Mass308.08
IUPAC Name2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
SMILESCCc1ccc(Sc2cc(C(=O)[O-])c3ccccc3n2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)/p-1
InChIKeyLZIGNWNAVPGLTG-UHFFFAOYSA-M
XLogP3.31
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanylquinoline-4-carboxylate
CID 4550951
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylphenyl)sulfanylquinolin-4-yl]methanone
CID 3579678
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 3579691
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
ethanol;bis(europium(3+));hexakis(2-phenylquinoline-4-carboxylate)
CID 139141812
2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
CID 5067222
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate?
The IUPAC name of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate (CID 5079957) is 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate?
The canonical SMILES for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate is CCc1ccc(Sc2cc(C(=O)[O-])c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate?
The InChIKey is LZIGNWNAVPGLTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate?
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate is sourced from PubChem (CID 5079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).