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

C25H23N3O3S — CID 59303132

IUPACethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-3-31-24(30)21-22(27-25(32-2)28(21)16-17-9-5-4-6-10-17)26-23(29)20-14-13-18-11-7-8-12-19(18)15-20/h4-15H,3,16H2,1-2H3,(H,26,29)
InChIKeyGXHMZSKXAVDGBC-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.24
Rot. Bonds7

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

ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate (PubChem CID 59303132) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
PubChem CID59303132
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Nameethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-3-31-24(30)21-22(27-25(32-2)28(21)16-17-9-5-4-6-10-17)26-23(29)20-14-13-18-11-7-8-12-19(18)15-20/h4-15H,3,16H2,1-2H3,(H,26,29)
InChIKeyGXHMZSKXAVDGBC-UHFFFAOYSA-N
XLogP5.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate (CID 59303132) is ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate?
The InChIKey is GXHMZSKXAVDGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-31-24(30)21-22(27-25(32-2)28(21)16-17-9-5-4-6-10-17)26-23(29)20-14-13-18-11-7-8-12-19(18)15-20/h4-15H,3,16H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate?
ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate is sourced from PubChem (CID 59303132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).