ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate

C22H22ClN3O3S — CID 143159300

IUPACethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-4-29-21(28)18-19(24-20(27)17-11-10-16(23)12-14(17)2)25-22(30-3)26(18)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27)
InChIKeyIMBCTKRWNIOOFP-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.04
Rot. Bonds7

About ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate

ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 143159300) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
PubChem CID143159300
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Nameethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-4-29-21(28)18-19(24-20(27)17-11-10-16(23)12-14(17)2)25-22(30-3)26(18)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27)
InChIKeyIMBCTKRWNIOOFP-UHFFFAOYSA-N
XLogP5.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate (CID 143159300) is ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2C)nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is IMBCTKRWNIOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-4-29-21(28)18-19(24-20(27)17-11-10-16(23)12-14(17)2)25-22(30-3)26(18)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 443.96 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 143159300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).