methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

C25H27N3O4S — CID 1142078

IUPACmethyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C25H27N3O4S/c1-31-19-11-12-21-16(14-19)13-17(23(29)26-21)15-28(18-7-3-4-8-18)25(33)27-22-10-6-5-9-20(22)24(30)32-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyLXNUBEAMOLLDPE-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.46
Rot. Bonds6

About methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 1142078) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
PubChem CID1142078
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C25H27N3O4S/c1-31-19-11-12-21-16(14-19)13-17(23(29)26-21)15-28(18-7-3-4-8-18)25(33)27-22-10-6-5-9-20(22)24(30)32-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyLXNUBEAMOLLDPE-UHFFFAOYSA-N
XLogP4.46
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175707
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137792
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430573
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1430583
methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (CID 1142078) is methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1.
What is the InChIKey of methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is LXNUBEAMOLLDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-31-19-11-12-21-16(14-19)13-17(23(29)26-21)15-28(18-7-3-4-8-18)25(33)27-22-10-6-5-9-20(22)24(30)32-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,26,29)(H,27,33).
What are the key properties of methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 465.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 1142078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).