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

C21H23N3O7S — CID 53269987

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

methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 53269987) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 53269987
• Molecular Formula: C21H23N3O7S
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.13
• IUPAC Name: methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(N)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C21H23N3O7S/c1-11(25)24-7-6-13-16(9-24)32-19(18(13)21(28)30-3)23-17(26)10-31-20(27)12-4-5-15(29-2)14(22)8-12/h4-5,8H,6-7,9-10,22H2,1-3H3,(H,23,26)
• InChIKey: IDBDZKYDDTZDII-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 53269987) is methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(N)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is IDBDZKYDDTZDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-11(25)24-7-6-13-16(9-24)32-19(18(13)21(28)30-3)23-17(26)10-31-20(27)12-4-5-15(29-2)14(22)8-12/h4-5,8H,6-7,9-10,22H2,1-3H3,(H,23,26).

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

methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 53269987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).