dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

C17H19N3O7S2 — CID 27694600

About dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 27694600) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 27694600
• Molecular Formula: C17H19N3O7S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.07
• IUPAC Name: dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2nccn2C)c1C(=O)OC
• InChI: InChI=1S/C17H19N3O7S2/c1-20-6-5-18-17(20)28-8-10(21)19-14-12(15(23)26-3)9(7-11(22)25-2)13(29-14)16(24)27-4/h5-6H,7-8H2,1-4H3,(H,19,21)
• InChIKey: VUQCKCXADAPWMK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 27694600) is dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2nccn2C)c1C(=O)OC.

What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is VUQCKCXADAPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c1-20-6-5-18-17(20)28-8-10(21)19-14-12(15(23)26-3)9(7-11(22)25-2)13(29-14)16(24)27-4/h5-6H,7-8H2,1-4H3,(H,19,21).

What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 441.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 27694600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).