1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C28H36N4O5S — CID 1149798

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H36N4O5S/c1-4-37-23-8-6-22(7-9-23)29-28(38)32(11-5-10-31-12-14-36-15-13-31)19-21-16-20-17-25(34-2)26(35-3)18-24(20)30-27(21)33/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,38)(H,30,33)
InChIKeyDYQXZOJYOLQANO-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.87
Rot. Bonds11

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 1149798) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID1149798
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H36N4O5S/c1-4-37-23-8-6-22(7-9-23)29-28(38)32(11-5-10-31-12-14-36-15-13-31)19-21-16-20-17-25(34-2)26(35-3)18-24(20)30-27(21)33/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,38)(H,30,33)
InChIKeyDYQXZOJYOLQANO-UHFFFAOYSA-N
XLogP3.87
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137327
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811
3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171788
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
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146449
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194886
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 1149798) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DYQXZOJYOLQANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-4-37-23-8-6-22(7-9-23)29-28(38)32(11-5-10-31-12-14-36-15-13-31)19-21-16-20-17-25(34-2)26(35-3)18-24(20)30-27(21)33/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,38)(H,30,33).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 540.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 1149798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).