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

C19H20N2O6S2 — CID 18573706

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

methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18573706) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18573706
• Molecular Formula: C19H20N2O6S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.08
• IUPAC Name: methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C19H20N2O6S2/c1-11(22)21-9-8-12-14(10-21)28-18(16(12)19(24)27-2)20-17(23)13-6-4-5-7-15(13)29(3,25)26/h4-7H,8-10H2,1-3H3,(H,20,23)
• InChIKey: KQLFJVKRCGEMRF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18573706) is methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is KQLFJVKRCGEMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-11(22)21-9-8-12-14(10-21)28-18(16(12)19(24)27-2)20-17(23)13-6-4-5-7-15(13)29(3,25)26/h4-7H,8-10H2,1-3H3,(H,20,23).

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

methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18573706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).