3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C24H27ClN4O3S — CID 1137810

IUPAC3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C24H27ClN4O3S/c1-31-21-5-6-22-17(14-21)13-18(23(30)27-22)16-29(8-7-28-9-11-32-12-10-28)24(33)26-20-4-2-3-19(25)15-20/h2-6,13-15H,7-12,16H2,1H3,(H,26,33)(H,27,30)
InChIKeyVFROVXHQAPJEAA-UHFFFAOYSA-N
MW487.03 g/mol
LogP3.72
Rot. Bonds7

About 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 1137810) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID1137810
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C24H27ClN4O3S/c1-31-21-5-6-22-17(14-21)13-18(23(30)27-22)16-29(8-7-28-9-11-32-12-10-28)24(33)26-20-4-2-3-19(25)15-20/h2-6,13-15H,7-12,16H2,1H3,(H,26,33)(H,27,30)
InChIKeyVFROVXHQAPJEAA-UHFFFAOYSA-N
XLogP3.72
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1170552
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137327
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
3-(3-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1374900
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171829
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141893
3-(2,5-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1166274
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 1137810) is 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is VFROVXHQAPJEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-31-21-5-6-22-17(14-21)13-18(23(30)27-22)16-29(8-7-28-9-11-32-12-10-28)24(33)26-20-4-2-3-19(25)15-20/h2-6,13-15H,7-12,16H2,1H3,(H,26,33)(H,27,30).
What are the key properties of 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 487.03 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 1137810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).