methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C14H17N3O3S2 — CID 6470766

IUPACmethyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1C
InChIInChI=1S/C14H17N3O3S2/c1-8-9(2)22-12(11(8)13(19)20-4)16-10(18)7-21-14-15-5-6-17(14)3/h5-6H,7H2,1-4H3,(H,16,18)
InChIKeyGXPJVAAEHNWFRI-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 6470766) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID6470766
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1C
InChIInChI=1S/C14H17N3O3S2/c1-8-9(2)22-12(11(8)13(19)20-4)16-10(18)7-21-14-15-5-6-17(14)3/h5-6H,7H2,1-4H3,(H,16,18)
InChIKeyGXPJVAAEHNWFRI-UHFFFAOYSA-N
XLogP2.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 6470766) is methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is GXPJVAAEHNWFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-8-9(2)22-12(11(8)13(19)20-4)16-10(18)7-21-14-15-5-6-17(14)3/h5-6H,7H2,1-4H3,(H,16,18).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6470766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).