ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate

C26H25Cl2N3O4S — CID 159825970

IUPACethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Cl)cc2cc1N.CCOC(=O)c1nc2ccc(Cl)cc2cc1SCC
InChIInChI=1S/C14H14ClNO2S.C12H11ClN2O2/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h5-8H,3-4H2,1-2H3;3-6H,2,14H2,1H3
InChIKeyNMVLSANXENCASR-UHFFFAOYSA-N
MW546.48 g/mol
LogP6.82
Rot. Bonds6

About ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate

ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate (PubChem CID 159825970) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
PubChem CID159825970
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Nameethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Cl)cc2cc1N.CCOC(=O)c1nc2ccc(Cl)cc2cc1SCC
InChIInChI=1S/C14H14ClNO2S.C12H11ClN2O2/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h5-8H,3-4H2,1-2H3;3-6H,2,14H2,1H3
InChIKeyNMVLSANXENCASR-UHFFFAOYSA-N
XLogP6.82
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
CID 121398046
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
CID 175839790
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428
methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate
CID 121398062
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 6-bromo-3-ethylquinoline-2-carboxylate
CID 11551308

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate (CID 159825970) is ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate is CCOC(=O)c1nc2ccc(Cl)cc2cc1N.CCOC(=O)c1nc2ccc(Cl)cc2cc1SCC.
What is the InChIKey of ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The InChIKey is NMVLSANXENCASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S.C12H11ClN2O2/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13;1-2-17-12(16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h5-8H,3-4H2,1-2H3;3-6H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate?
ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate has a molecular weight of 546.48 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate is sourced from PubChem (CID 159825970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).