methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate

C24H20ClN3O4S — CID 50827679

IUPACmethyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)Nc3ccsc3C(=O)OC)cc12
InChIInChI=1S/C24H20ClN3O4S/c1-3-32-21-13-20(14-4-6-15(25)7-5-14)27-18-9-8-16(12-17(18)21)26-24(30)28-19-10-11-33-22(19)23(29)31-2/h4-13H,3H2,1-2H3,(H2,26,28,30)
InChIKeyPGSTVSFWGKAMJF-UHFFFAOYSA-N
MW481.96 g/mol
LogP6.45
Rot. Bonds6

About methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate

methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 50827679) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID50827679
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Namemethyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)Nc3ccsc3C(=O)OC)cc12
InChIInChI=1S/C24H20ClN3O4S/c1-3-32-21-13-20(14-4-6-15(25)7-5-14)27-18-9-8-16(12-17(18)21)26-24(30)28-19-10-11-33-22(19)23(29)31-2/h4-13H,3H2,1-2H3,(H2,26,28,30)
InChIKeyPGSTVSFWGKAMJF-UHFFFAOYSA-N
XLogP6.45
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827542
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50828262
1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 46385124
1-(5-chloro-2-methylphenyl)-3-[4-methoxy-2-(4-methylphenyl)quinolin-6-yl]urea
CID 50828072
methyl 2-[2-(4-chlorophenyl)-6-[(2-methoxyacetyl)amino]quinolin-4-yl]oxyacetate
CID 53113644
N-[2-(4-chlorophenyl)-4-methoxyquinolin-6-yl]-2-methoxyacetamide
CID 53001321
1-benzyl-3-[2-(4-chlorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827654
1-(5-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate (CID 50827679) is methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate is CCOc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)Nc3ccsc3C(=O)OC)cc12.
What is the InChIKey of methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is PGSTVSFWGKAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-32-21-13-20(14-4-6-15(25)7-5-14)27-18-9-8-16(12-17(18)21)26-24(30)28-19-10-11-33-22(19)23(29)31-2/h4-13H,3H2,1-2H3,(H2,26,28,30).
What are the key properties of methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate?
methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 481.96 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 50827679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).