methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate

C26H30N4O4S — CID 1142007

IUPACmethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C26H30N4O4S/c1-18-7-8-22-19(15-18)16-20(24(31)27-22)17-30(10-9-29-11-13-34-14-12-29)26(35)28-23-6-4-3-5-21(23)25(32)33-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,27,31)(H,28,35)
InChIKeyYUDILVAWVUIBRI-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.15
Rot. Bonds7

About methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate

methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate (PubChem CID 1142007) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
PubChem CID1142007
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Namemethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C26H30N4O4S/c1-18-7-8-22-19(15-18)16-20(24(31)27-22)17-30(10-9-29-11-13-34-14-12-29)26(35)28-23-6-4-3-5-21(23)25(32)33-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,27,31)(H,28,35)
InChIKeyYUDILVAWVUIBRI-UHFFFAOYSA-N
XLogP3.15
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 1142021
methyl 2-[[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
CID 1142009
3-(2-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1149471
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
3-(2,5-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1166274
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141893
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1149517
3-(2,4-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1141870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate (CID 1142007) is methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate?
The InChIKey is YUDILVAWVUIBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-7-8-22-19(15-18)16-20(24(31)27-22)17-30(10-9-29-11-13-34-14-12-29)26(35)28-23-6-4-3-5-21(23)25(32)33-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,27,31)(H,28,35).
What are the key properties of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate?
methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate has a molecular weight of 494.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 1142007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).