1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C27H28N4O3S — CID 1149699

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C27H28N4O3S/c1-4-19-9-5-6-10-22(19)30-27(35)31(16-18-8-7-11-28-15-18)17-21-12-20-13-24(33-2)25(34-3)14-23(20)29-26(21)32/h5-15H,4,16-17H2,1-3H3,(H,29,32)(H,30,35)
InChIKeyRNGYIZHFDFGXNT-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.90
Rot. Bonds8

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1149699) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1149699
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C27H28N4O3S/c1-4-19-9-5-6-10-22(19)30-27(35)31(16-18-8-7-11-28-15-18)17-21-12-20-13-24(33-2)25(34-3)14-23(20)29-26(21)32/h5-15H,4,16-17H2,1-3H3,(H,29,32)(H,30,35)
InChIKeyRNGYIZHFDFGXNT-UHFFFAOYSA-N
XLogP4.90
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.90
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]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3184525
3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1437359
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 1150023
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1149871
3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175963
methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 1149916
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 3170301
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128
3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1437358
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1149699) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(Cc1cccnc1)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-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is RNGYIZHFDFGXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-4-19-9-5-6-10-22(19)30-27(35)31(16-18-8-7-11-28-15-18)17-21-12-20-13-24(33-2)25(34-3)14-23(20)29-26(21)32/h5-15H,4,16-17H2,1-3H3,(H,29,32)(H,30,35).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 488.61 g/mol, XLogP of 4.90, 8 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-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1149699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).