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

C22H25N3O4S — CID 43993942

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

methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993942) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993942
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)c1
• InChI: InChI=1S/C22H25N3O4S/c1-3-4-5-11-29-16-8-6-7-15(12-16)20(26)24-21-18(13-23)17-9-10-25(22(27)28-2)14-19(17)30-21/h6-8,12H,3-5,9-11,14H2,1-2H3,(H,24,26)
• InChIKey: HUEKSPGDSGMYKG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993942) is methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)c1.

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

The InChIKey is HUEKSPGDSGMYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-4-5-11-29-16-8-6-7-15(12-16)20(26)24-21-18(13-23)17-9-10-25(22(27)28-2)14-19(17)30-21/h6-8,12H,3-5,9-11,14H2,1-2H3,(H,24,26).

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

methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).