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

C12H13N3O3S2 — CID 11837316

IUPACmethyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C12H13N3O3S2/c1-15-5-4-13-12(15)20-7-9(16)14-8-3-6-19-10(8)11(17)18-2/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyBTYQJXMAKGTYCV-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.00
Rot. Bonds5

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

methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 11837316) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID11837316
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Namemethyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C12H13N3O3S2/c1-15-5-4-13-12(15)20-7-9(16)14-8-3-6-19-10(8)11(17)18-2/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyBTYQJXMAKGTYCV-UHFFFAOYSA-N
XLogP2.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 11837316) is methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nccn1C.
What is the InChIKey of methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is BTYQJXMAKGTYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-15-5-4-13-12(15)20-7-9(16)14-8-3-6-19-10(8)11(17)18-2/h3-6H,7H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 11837316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).