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

C18H16N4O5S — CID 135942140

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

2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942140) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942140
• Molecular Formula: C18H16N4O5S
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.08
• IUPAC Name: 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
• InChI: InChI=1S/C18H16N4O5S/c1-28-18-19-14-4-5-21(8-13(14)17(24)20-18)7-10-9-27-15-3-2-11(22(25)26)6-12(15)16(10)23/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,20,24)
• InChIKey: SFCNHSQTCWIKNE-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	2.06
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 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942140) is 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2.

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

The InChIKey is SFCNHSQTCWIKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-28-18-19-14-4-5-21(8-13(14)17(24)20-18)7-10-9-27-15-3-2-11(22(25)26)6-12(15)16(10)23/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,20,24).

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

2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).