methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate

C54H42ClN11O8S3 — CID 159937247

IUPACmethyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1nc(SC)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(SC)ncc12
InChIInChI=1S/C20H16N4O4S.C20H16N4O2S.C14H10ClN3O2S/c1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-26-19(25)12-8-9-14-15-11-21-20(27-2)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-20-13(19)7-3-4-8-9-6-16-14(21-2)18-11(9)12(15)17-10(8)5-7/h3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-6H,1-2H3
InChIKeyOAKHNKSQAMKPPM-UHFFFAOYSA-N
MW1104.65 g/mol
LogP10.88
Rot. Bonds10

About methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate

methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate (PubChem CID 159937247) has the molecular formula C54H42ClN11O8S3 and a molecular weight of 1104.65 g/mol. Its IUPAC name is methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate
PubChem CID159937247
Molecular FormulaC54H42ClN11O8S3
Molecular Weight1104.65 g/mol
Exact Mass1103.21
IUPAC Namemethyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1nc(SC)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(SC)ncc12
InChIInChI=1S/C20H16N4O4S.C20H16N4O2S.C14H10ClN3O2S/c1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-26-19(25)12-8-9-14-15-11-21-20(27-2)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-20-13(19)7-3-4-8-9-6-16-14(21-2)18-11(9)12(15)17-10(8)5-7/h3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-6H,1-2H3
InChIKeyOAKHNKSQAMKPPM-UHFFFAOYSA-N
XLogP10.88
TPSA253.11 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.65
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate
CID 161419561
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
CID 143638328
methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
CID 25252836
methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 161096043
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate
CID 122423918
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate?
The IUPAC name of methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate (CID 159937247) is methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)c1nc(SC)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(SC)ncc12.
What is the InChIKey of methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate?
The InChIKey is OAKHNKSQAMKPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S.C20H16N4O2S.C14H10ClN3O2S/c1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-26-19(25)12-8-9-14-15-11-21-20(27-2)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-20-13(19)7-3-4-8-9-6-16-14(21-2)18-11(9)12(15)17-10(8)5-7/h3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-6H,1-2H3.
What are the key properties of methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate?
methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate has a molecular weight of 1104.65 g/mol, XLogP of 10.88, 10 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate is sourced from PubChem (CID 159937247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).