1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea

C29H31N3O4S — CID 3177212

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
SMILESCOc1ccccc1NC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C29H31N3O4S/c1-19-9-5-6-10-20(19)13-14-32(29(37)31-23-11-7-8-12-25(23)34-2)18-22-15-21-16-26(35-3)27(36-4)17-24(21)30-28(22)33/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,33)(H,31,37)
InChIKeyWSHUVEZTHNOOHI-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.30
Rot. Bonds9

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea (PubChem CID 3177212) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
PubChem CID3177212
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
SMILESCOc1ccccc1NC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C29H31N3O4S/c1-19-9-5-6-10-20(19)13-14-32(29(37)31-23-11-7-8-12-25(23)34-2)18-22-15-21-16-26(35-3)27(36-4)17-24(21)30-28(22)33/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,33)(H,31,37)
InChIKeyWSHUVEZTHNOOHI-UHFFFAOYSA-N
XLogP5.30
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.30
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

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1149871
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 1150023
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]urea
CID 3194738
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea
CID 1437316
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175940
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1150005
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
CID 3194385
1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1138246
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
CID 3177257
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea (CID 3177212) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea is COc1ccccc1NC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea?
The InChIKey is WSHUVEZTHNOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-19-9-5-6-10-20(19)13-14-32(29(37)31-23-11-7-8-12-25(23)34-2)18-22-15-21-16-26(35-3)27(36-4)17-24(21)30-28(22)33/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,33)(H,31,37).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea has a molecular weight of 517.65 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 3177212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).