ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate

C23H25N3O4S — CID 11647854

IUPACethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-4-29-22(28)19-20(24-21(27)16(2)30-18-13-9-6-10-14-18)25-23(31-3)26(19)15-17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3,(H,24,27)
InChIKeyULKJOLAAPCGSJQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.24
Rot. Bonds9

About ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate

ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate (PubChem CID 11647854) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
PubChem CID11647854
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-4-29-22(28)19-20(24-21(27)16(2)30-18-13-9-6-10-14-18)25-23(31-3)26(19)15-17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3,(H,24,27)
InChIKeyULKJOLAAPCGSJQ-UHFFFAOYSA-N
XLogP4.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate (CID 11647854) is ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate?
The InChIKey is ULKJOLAAPCGSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-29-22(28)19-20(24-21(27)16(2)30-18-13-9-6-10-14-18)25-23(31-3)26(19)15-17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate?
ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate is sourced from PubChem (CID 11647854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).