6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H15FN4O5S — CID 135944498

About 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944498) has the molecular formula C18H15FN4O5S and a molecular weight of 418.41 g/mol. Its IUPAC name is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944498
• Molecular Formula: C18H15FN4O5S
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.07
• IUPAC Name: 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
• InChI: InChI=1S/C18H15FN4O5S/c1-29-18-20-13-2-3-22(7-12(13)17(25)21-18)6-9-8-28-16-11(15(9)24)4-10(19)5-14(16)23(26)27/h4-5,8H,2-3,6-7H2,1H3,(H,20,21,25)
• InChIKey: JSGJMYZLUUGPJE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944498) is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.

What is the InChIKey of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JSGJMYZLUUGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O5S/c1-29-18-20-13-2-3-22(7-12(13)17(25)21-18)6-9-8-28-16-11(15(9)24)4-10(19)5-14(16)23(26)27/h4-5,8H,2-3,6-7H2,1H3,(H,20,21,25).

What are the key properties of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).