1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C23H24ClN3O4S — CID 11503801

IUPAC1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCCC(COC)OC(=O)c1c(NC(=O)c2ccc(Cl)cc2)nc(SC)n1-c1ccccc1
InChIInChI=1S/C23H24ClN3O4S/c1-4-18(14-30-2)31-22(29)19-20(25-21(28)15-10-12-16(24)13-11-15)26-23(32-3)27(19)17-8-6-5-7-9-17/h5-13,18H,4,14H2,1-3H3,(H,25,28)
InChIKeyMXQYKTQLHXRDCV-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.08
Rot. Bonds9

About 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate

1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 11503801) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID11503801
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCCC(COC)OC(=O)c1c(NC(=O)c2ccc(Cl)cc2)nc(SC)n1-c1ccccc1
InChIInChI=1S/C23H24ClN3O4S/c1-4-18(14-30-2)31-22(29)19-20(25-21(28)15-10-12-16(24)13-11-15)26-23(32-3)27(19)17-8-6-5-7-9-17/h5-13,18H,4,14H2,1-3H3,(H,25,28)
InChIKeyMXQYKTQLHXRDCV-UHFFFAOYSA-N
XLogP5.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 11704604
Tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23633637
Tert-butyl 5-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23633638
(1-Methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 23633931
Tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate
CID 25015770
Tert-butyl 4-[(4-chlorobenzoyl)amino]-1-(4-fluorophenyl)-2-methoxy-1H-imidazole-5-carboxylate
CID 25054663
Tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25054923
Tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-2-methoxy-1H-imidazole-5-carboxylate
CID 25055161
[1-(2-Methoxyethoxy)-2-methylpropan-2-yl] 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25055162
[2-Methyl-1-(2,2,2-trifluoroethoxy)propan-2-yl] 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25055163
(1-Ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25055165
2-(5-Ethyl-5-methyloxolan-2-yl)propan-2-yl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25055411

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 11503801) is 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CCC(COC)OC(=O)c1c(NC(=O)c2ccc(Cl)cc2)nc(SC)n1-c1ccccc1.
What is the InChIKey of 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is MXQYKTQLHXRDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-4-18(14-30-2)31-22(29)19-20(25-21(28)15-10-12-16(24)13-11-15)26-23(32-3)27(19)17-8-6-5-7-9-17/h5-13,18H,4,14H2,1-3H3,(H,25,28).
What are the key properties of 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 473.98 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-yl 5-[(4-chlorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 11503801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).