methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate

C26H27N3O5S — CID 3175707

IUPACmethyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C26H27N3O5S/c1-32-25(31)19-9-5-6-10-20(19)28-26(35)29(18-7-3-2-4-8-18)14-17-11-16-12-22-23(34-15-33-22)13-21(16)27-24(17)30/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,27,30)(H,28,35)
InChIKeyKUHYFFSZUXHMIR-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.58
Rot. Bonds5

About methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 3175707) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
PubChem CID3175707
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Namemethyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C26H27N3O5S/c1-32-25(31)19-9-5-6-10-20(19)28-26(35)29(18-7-3-2-4-8-18)14-17-11-16-12-22-23(34-15-33-22)13-21(16)27-24(17)30/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,27,30)(H,28,35)
InChIKeyKUHYFFSZUXHMIR-UHFFFAOYSA-N
XLogP4.58
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-cyclohexyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175692
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate
CID 1146368
1-cyclohexyl-3-(2-methoxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175702
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
1-cyclohexyl-3-(2-methoxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176157
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146407
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 3540445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate (CID 3175707) is methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1.
What is the InChIKey of methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is KUHYFFSZUXHMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-32-25(31)19-9-5-6-10-20(19)28-26(35)29(18-7-3-2-4-8-18)14-17-11-16-12-22-23(34-15-33-22)13-21(16)27-24(17)30/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,27,30)(H,28,35).
What are the key properties of methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 3175707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).