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

C20H21N3O5S — CID 4062915

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

ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4062915) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4062915
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3c(OC)cccc3OC)c2C#N)C1
• InChI: InChI=1S/C20H21N3O5S/c1-4-28-20(25)23-9-8-12-13(10-21)19(29-16(12)11-23)22-18(24)17-14(26-2)6-5-7-15(17)27-3/h5-7H,4,8-9,11H2,1-3H3,(H,22,24)
• InChIKey: ZDOMPMKXNOKIBM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4062915) is ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3c(OC)cccc3OC)c2C#N)C1.

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

The InChIKey is ZDOMPMKXNOKIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-20(25)23-9-8-12-13(10-21)19(29-16(12)11-23)22-18(24)17-14(26-2)6-5-7-15(17)27-3/h5-7H,4,8-9,11H2,1-3H3,(H,22,24).

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

ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4062915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).