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

C26H24N4O3S — CID 1141970

IUPACmethyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C26H24N4O3S/c1-17-7-5-9-19-13-20(24(31)29-23(17)19)16-30(15-18-8-6-12-27-14-18)26(34)28-22-11-4-3-10-21(22)25(32)33-2/h3-14H,15-16H2,1-2H3,(H,28,34)(H,29,31)
InChIKeyMDONMFBBUSDQPO-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.42
Rot. Bonds6

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

methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 1141970) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID1141970
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Namemethyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C26H24N4O3S/c1-17-7-5-9-19-13-20(24(31)29-23(17)19)16-30(15-18-8-6-12-27-14-18)26(34)28-22-11-4-3-10-21(22)25(32)33-2/h3-14H,15-16H2,1-2H3,(H,28,34)(H,29,31)
InChIKeyMDONMFBBUSDQPO-UHFFFAOYSA-N
XLogP4.42
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3174165
3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1467506
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1138005
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134277
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1136706
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 5095945
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171425
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
1-benzyl-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (CID 1141970) is methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is MDONMFBBUSDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-7-5-9-19-13-20(24(31)29-23(17)19)16-30(15-18-8-6-12-27-14-18)26(34)28-22-11-4-3-10-21(22)25(32)33-2/h3-14H,15-16H2,1-2H3,(H,28,34)(H,29,31).
What are the key properties of methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 472.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 1141970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).