ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate

C20H20N2O2S — CID 13038499

IUPACethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(SC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C20H20N2O2S/c1-4-24-20(23)15-12-21-19-14(9-7-11-17(19)25-3)18(15)22-16-10-6-5-8-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeySUDISUGACXXEQH-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.19
Rot. Bonds5

About ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate

ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate (PubChem CID 13038499) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
PubChem CID13038499
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(SC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C20H20N2O2S/c1-4-24-20(23)15-12-21-19-14(9-7-11-17(19)25-3)18(15)22-16-10-6-5-8-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeySUDISUGACXXEQH-UHFFFAOYSA-N
XLogP5.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-[hydroxy-(4-hydroxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
CID 139661322
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
ethyl 8-chloro-4-(2-ethyl-6-methylanilino)quinoline-3-carboxylate
CID 23733695
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate (CID 13038499) is ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(SC)cccc2c1Nc1ccccc1C.
What is the InChIKey of ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate?
The InChIKey is SUDISUGACXXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-24-20(23)15-12-21-19-14(9-7-11-17(19)25-3)18(15)22-16-10-6-5-8-13(16)2/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate?
ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 13038499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).