2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C27H23NO5S2 — CID 13374859

About 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 13374859) has the molecular formula C27H23NO5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 13374859
• Molecular Formula: C27H23NO5S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.10
• IUPAC Name: 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• SMILES: CSCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc2c(=O)cc(-c3ccccc3)sc12
• InChI: InChI=1S/C27H23NO5S2/c1-15-22(26(30)32-11-12-34-2)23(24-19(28-15)14-33-27(24)31)18-10-6-9-17-20(29)13-21(35-25(17)18)16-7-4-3-5-8-16/h3-10,13,23,28H,11-12,14H2,1-2H3
• InChIKey: DTMBXNYNBGPEGS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 13374859) is 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CSCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc2c(=O)cc(-c3ccccc3)sc12.

What is the InChIKey of 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The InChIKey is DTMBXNYNBGPEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S2/c1-15-22(26(30)32-11-12-34-2)23(24-19(28-15)14-33-27(24)31)18-10-6-9-17-20(29)13-21(35-25(17)18)16-7-4-3-5-8-16/h3-10,13,23,28H,11-12,14H2,1-2H3.

What are the key properties of 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylethyl 2-methyl-5-oxo-4-(4-oxo-2-phenylthiochromen-8-yl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13374859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).