6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one

C17H13FN4O4S — CID 24913033

About 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one

6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one (PubChem CID 24913033) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one.

Molecular Properties

• Compound Name: 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
• PubChem CID: 24913033
• Molecular Formula: C17H13FN4O4S
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.06
• IUPAC Name: 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
• SMILES: O=c1c(CN2CCc3[nH]c(=S)ncc3C2)coc2c([N+](=O)[O-])cc(F)cc12
• InChI: InChI=1S/C17H13FN4O4S/c18-11-3-12-15(23)10(8-26-16(12)14(4-11)22(24)25)7-21-2-1-13-9(6-21)5-19-17(27)20-13/h3-5,8H,1-2,6-7H2,(H,19,20,27)
• InChIKey: IQODVDNGPMSXFT-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 105.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one?

The IUPAC name of 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one (CID 24913033) is 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one.

What is the SMILES notation for 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one?

The canonical SMILES for 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one is O=c1c(CN2CCc3[nH]c(=S)ncc3C2)coc2c([N+](=O)[O-])cc(F)cc12.

What is the InChIKey of 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one?

The InChIKey is IQODVDNGPMSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c18-11-3-12-15(23)10(8-26-16(12)14(4-11)22(24)25)7-21-2-1-13-9(6-21)5-19-17(27)20-13/h3-5,8H,1-2,6-7H2,(H,19,20,27).

What are the key properties of 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one?

6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one has a molecular weight of 388.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one is sourced from PubChem (CID 24913033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).