methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate

C27H26N4O3S — CID 3174165

IUPACmethyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C27H26N4O3S/c1-17-10-11-20-13-21(25(32)30-24(20)18(17)2)16-31(15-19-7-6-12-28-14-19)27(35)29-23-9-5-4-8-22(23)26(33)34-3/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,32)
InChIKeyJELYSCJNZKNIIA-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.73
Rot. Bonds6

About methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate

methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 3174165) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID3174165
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Namemethyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C27H26N4O3S/c1-17-10-11-20-13-21(25(32)30-24(20)18(17)2)16-31(15-19-7-6-12-28-14-19)27(35)29-23-9-5-4-8-22(23)26(33)34-3/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,32)
InChIKeyJELYSCJNZKNIIA-UHFFFAOYSA-N
XLogP4.73
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 1141970
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 5095945
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1136706
3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1467506
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 23959129
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 1453703

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (CID 3174165) is methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is JELYSCJNZKNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-10-11-20-13-21(25(32)30-24(20)18(17)2)16-31(15-19-7-6-12-28-14-19)27(35)29-23-9-5-4-8-22(23)26(33)34-3/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,32).
What are the key properties of methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 486.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 3174165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).