methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

C25H30N4O4S — CID 1142115

IUPACmethyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3C(=O)OC)cc2c1
InChIInChI=1S/C25H30N4O4S/c1-5-33-19-10-11-21-17(15-19)14-18(23(30)26-21)16-29(13-12-28(2)3)25(34)27-22-9-7-6-8-20(22)24(31)32-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,26,30)(H,27,34)
InChIKeyLNPKUAVJMBRSOE-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.47
Rot. Bonds9

About methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 1142115) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
PubChem CID1142115
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Namemethyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3C(=O)OC)cc2c1
InChIInChI=1S/C25H30N4O4S/c1-5-33-19-10-11-21-17(15-19)14-18(23(30)26-21)16-29(13-12-28(2)3)25(34)27-22-9-7-6-8-20(22)24(31)32-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,26,30)(H,27,34)
InChIKeyLNPKUAVJMBRSOE-UHFFFAOYSA-N
XLogP3.47
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174200
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1138246
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 1149916
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (CID 1142115) is methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3C(=O)OC)cc2c1.
What is the InChIKey of methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is LNPKUAVJMBRSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-5-33-19-10-11-21-17(15-19)14-18(23(30)26-21)16-29(13-12-28(2)3)25(34)27-22-9-7-6-8-20(22)24(31)32-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,26,30)(H,27,34).
What are the key properties of methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 482.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 1142115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).