methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C14H17N3O3S2 — CID 6470530

IUPACmethyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nccn2C)s1
InChIInChI=1S/C14H17N3O3S2/c1-4-9-7-10(13(19)20-3)12(22-9)16-11(18)8-21-14-15-5-6-17(14)2/h5-7H,4,8H2,1-3H3,(H,16,18)
InChIKeyKLVPHRCHKWXZRT-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.56
Rot. Bonds6

About methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 6470530) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID6470530
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Namemethyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nccn2C)s1
InChIInChI=1S/C14H17N3O3S2/c1-4-9-7-10(13(19)20-3)12(22-9)16-11(18)8-21-14-15-5-6-17(14)2/h5-7H,4,8H2,1-3H3,(H,16,18)
InChIKeyKLVPHRCHKWXZRT-UHFFFAOYSA-N
XLogP2.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481
methyl 3-(2-(4-(1H-imidazol-1-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52944914
Methyl 5-methyl-2-(2-pyrimidin-2-ylthioacetylamino)thiophene-3-carboxylate
CID 6468972
Ethyl 5-methyl-2-{[(pyrimidin-2-ylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 6470576
Ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 2999730
ethyl 5-methyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6469549
methyl 4,5-dimethyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6470766
ethyl 2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2890943
ethyl 6-methyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
Methyl 6-tert-butyl-2-{2-[(1-methyl-1H-imidazol-2-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4088980
ethyl 2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3967188

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 6470530) is methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CSc2nccn2C)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is KLVPHRCHKWXZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-4-9-7-10(13(19)20-3)12(22-9)16-11(18)8-21-14-15-5-6-17(14)2/h5-7H,4,8H2,1-3H3,(H,16,18).
What are the key properties of methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6470530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).