ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C21H21N2O5S+ — CID 6966081

About ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 6966081) has the molecular formula C21H21N2O5S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 6966081
• Molecular Formula: C21H21N2O5S+
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.12
• IUPAC Name: ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[NH+](C)C2
• InChI: InChI=1S/C21H20N2O5S/c1-3-27-21(26)17-13-8-9-23(2)11-16(13)29-19(17)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)/p+1
• InChIKey: FXAJGQIONFDFBP-UHFFFAOYSA-O
• XLogP: 1.85
• TPSA: 90.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 6966081) is ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[NH+](C)C2.

What is the InChIKey of ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The InChIKey is FXAJGQIONFDFBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O5S/c1-3-27-21(26)17-13-8-9-23(2)11-16(13)29-19(17)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)/p+1.

What are the key properties of ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 6966081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).