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

C21H20N2O5S — CID 5074317

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

methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5074317) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 5074317
• Molecular Formula: C21H20N2O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.11
• IUPAC Name: methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCN1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)C1
• InChI: InChI=1S/C21H20N2O5S/c1-3-23-9-8-13-16(11-23)29-19(17(13)21(26)27-2)22-18(24)14-10-12-6-4-5-7-15(12)28-20(14)25/h4-7,10H,3,8-9,11H2,1-2H3,(H,22,24)
• InChIKey: ITQFIVUMUQDCBG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 88.85 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	412.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5074317) is methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCN1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)C1.

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

The InChIKey is ITQFIVUMUQDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-23-9-8-13-16(11-23)29-19(17(13)21(26)27-2)22-18(24)14-10-12-6-4-5-7-15(12)28-20(14)25/h4-7,10H,3,8-9,11H2,1-2H3,(H,22,24).

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

methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5074317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).