ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate

C19H20N2O7PS-3 — CID 20529032

IUPACethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate
SMILESCCOC(=O)c1cnc2c(OC)ccc(C)c2c1Nc1sccc1C.O=P([O-])([O-])[O-]
InChIInChI=1S/C19H20N2O3S.H3O4P/c1-5-24-19(22)13-10-20-17-14(23-4)7-6-11(2)15(17)16(13)21-18-12(3)8-9-25-18;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,21);(H3,1,2,3,4)/p-3
InChIKeyBQOPBRUMUIHKTM-UHFFFAOYSA-K
MW451.42 g/mol
LogP2.02
Rot. Bonds5

About ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate

ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate (PubChem CID 20529032) has the molecular formula C19H20N2O7PS-3 and a molecular weight of 451.42 g/mol. Its IUPAC name is ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate.

Molecular Properties

Compound Nameethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate
PubChem CID20529032
Molecular FormulaC19H20N2O7PS-3
Molecular Weight451.42 g/mol
Exact Mass451.07
IUPAC Nameethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate
SMILESCCOC(=O)c1cnc2c(OC)ccc(C)c2c1Nc1sccc1C.O=P([O-])([O-])[O-]
InChIInChI=1S/C19H20N2O3S.H3O4P/c1-5-24-19(22)13-10-20-17-14(23-4)7-6-11(2)15(17)16(13)21-18-12(3)8-9-25-18;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,21);(H3,1,2,3,4)/p-3
InChIKeyBQOPBRUMUIHKTM-UHFFFAOYSA-K
XLogP2.02
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-anilino-5,8-dimethoxyquinoline-3-carboxylate
CID 13038487
ethyl 4-amino-5,8-dimethoxyquinoline-3-carboxylate
CID 46397829
ethyl 4-hydrazinyl-5,8-dimethylquinoline-3-carboxylate
CID 62250481
ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
CID 20529012
ethyl 8-chloro-5-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 62191865
ethyl 4-anilino-5-chloro-6,8-dimethoxyquinoline-3-carboxylate
CID 44537262
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
6-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]hexanoate
CID 7320785
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 4-(2,5-dimethoxyanilino)-8-methoxyquinoline-3-carboxylate
CID 22333868
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 18590598

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate?
The IUPAC name of ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate (CID 20529032) is ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate.
What is the SMILES notation for ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate?
The canonical SMILES for ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate is CCOC(=O)c1cnc2c(OC)ccc(C)c2c1Nc1sccc1C.O=P([O-])([O-])[O-].
What is the InChIKey of ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate?
The InChIKey is BQOPBRUMUIHKTM-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H20N2O3S.H3O4P/c1-5-24-19(22)13-10-20-17-14(23-4)7-6-11(2)15(17)16(13)21-18-12(3)8-9-25-18;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,21);(H3,1,2,3,4)/p-3.
What are the key properties of ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate?
ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate has a molecular weight of 451.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-5-methyl-4-[(3-methylthiophen-2-yl)amino]quinoline-3-carboxylate phosphate is sourced from PubChem (CID 20529032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).