ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate

C14H16ClN3O3S2 — CID 2796720

IUPACethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)nc(SC)n1Cc1cccs1
InChIInChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyVIIJHBVAZBUBND-UHFFFAOYSA-N
MW373.89 g/mol
LogP3.07
Rot. Bonds7

About ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate (PubChem CID 2796720) has the molecular formula C14H16ClN3O3S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
PubChem CID2796720
Molecular FormulaC14H16ClN3O3S2
Molecular Weight373.89 g/mol
Exact Mass373.03
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)nc(SC)n1Cc1cccs1
InChIInChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyVIIJHBVAZBUBND-UHFFFAOYSA-N
XLogP3.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
CID 59303132
ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
CID 11647854
ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 59815038
ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate
CID 59303158
ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 143159300
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
CID 53348874
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5049043
ethyl 3-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate
CID 20867609
methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate (CID 2796720) is ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)CCl)nc(SC)n1Cc1cccs1.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The InChIKey is VIIJHBVAZBUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate has a molecular weight of 373.89 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate is sourced from PubChem (CID 2796720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).