ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate

C21H19NO4S — CID 1479949

IUPACethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C21H19NO4S/c1-4-26-21(24)16-12-22-17-10-9-13(2)11-15(17)19(16)27-18-8-6-5-7-14(18)20(23)25-3/h5-12H,4H2,1-3H3
InChIKeyFFIZEFYLPWEFOY-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.66
Rot. Bonds5

About ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate

ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate (PubChem CID 1479949) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate
PubChem CID1479949
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C21H19NO4S/c1-4-26-21(24)16-12-22-17-10-9-13(2)11-15(17)19(16)27-18-8-6-5-7-14(18)20(23)25-3/h5-12H,4H2,1-3H3
InChIKeyFFIZEFYLPWEFOY-UHFFFAOYSA-N
XLogP4.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tazarotene
CID 5381
Methyl quinoline-6-carboxylate
CID 736812
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 5,8-difluoro-4-(phenylthio)quinoline-3-carboxylate
CID 2801017
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
Methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate
CID 70790021
1-((6-(Methoxymethyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294308
Ethyl quinoline-3-carboxylate
CID 282842
6-Quinolinecarboxylic acid, ethyl ester
CID 94670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate (CID 1479949) is ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC.
What is the InChIKey of ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate?
The InChIKey is FFIZEFYLPWEFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-4-26-21(24)16-12-22-17-10-9-13(2)11-15(17)19(16)27-18-8-6-5-7-14(18)20(23)25-3/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate?
ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxycarbonylphenyl)sulfanyl-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 1479949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).