methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H20N4O6S — CID 41018182

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 41018182) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 41018182
• Molecular Formula: C21H20N4O6S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.11
• IUPAC Name: methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CNC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(C(=O)OC)C2
• InChI: InChI=1S/C21H20N4O6S/c1-22-17(27)16-13-7-8-24(21(30)31-2)9-14(13)32-18(16)23-15(26)10-25-19(28)11-5-3-4-6-12(11)20(25)29/h3-6H,7-10H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: IIIOZNBWSXJFIG-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 41018182) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(C(=O)OC)C2.

What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is IIIOZNBWSXJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-22-17(27)16-13-7-8-24(21(30)31-2)9-14(13)32-18(16)23-15(26)10-25-19(28)11-5-3-4-6-12(11)20(25)29/h3-6H,7-10H2,1-2H3,(H,22,27)(H,23,26).

What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 41018182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).