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

C27H32N4O4S — CID 1142021

IUPACmethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H32N4O4S/c1-19-8-9-23-20(16-19)17-21(25(32)28-23)18-31(11-5-10-30-12-14-35-15-13-30)27(36)29-24-7-4-3-6-22(24)26(33)34-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,28,32)(H,29,36)
InChIKeyWKHYVYVJALJAAQ-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.54
Rot. Bonds8

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

methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (PubChem CID 1142021) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
PubChem CID1142021
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Namemethyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H32N4O4S/c1-19-8-9-23-20(16-19)17-21(25(32)28-23)18-31(11-5-10-30-12-14-35-15-13-30)27(36)29-24-7-4-3-6-22(24)26(33)34-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,28,32)(H,29,36)
InChIKeyWKHYVYVJALJAAQ-UHFFFAOYSA-N
XLogP3.54
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.54
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-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ylethyl)carbamothioyl]amino]benzoate
CID 1142007
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
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811
3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146454
3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1374708
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141887
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (CID 1142021) is methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The InChIKey is WKHYVYVJALJAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-19-8-9-23-20(16-19)17-21(25(32)28-23)18-31(11-5-10-30-12-14-35-15-13-30)27(36)29-24-7-4-3-6-22(24)26(33)34-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,28,32)(H,29,36).
What are the key properties of methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate has a molecular weight of 508.64 g/mol, XLogP of 3.54, 8 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-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 1142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).