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

C17H13FN4O5S — CID 24920380

IUPAC6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C17H13FN4O5S/c18-9-3-10-14(23)8(7-27-15(10)13(4-9)22(25)26)5-21-2-1-12-11(6-21)16(24)20-17(28)19-12/h3-4,7H,1-2,5-6H2,(H2,19,20,24,28)
InChIKeyKYERFMYVBVIZLT-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.14
Rot. Bonds3

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

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24920380) has the molecular formula C17H13FN4O5S and a molecular weight of 404.38 g/mol. Its IUPAC name is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24920380
Molecular FormulaC17H13FN4O5S
Molecular Weight404.38 g/mol
Exact Mass404.06
IUPAC Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C17H13FN4O5S/c18-9-3-10-14(23)8(7-27-15(10)13(4-9)22(25)26)5-21-2-1-12-11(6-21)16(24)20-17(28)19-12/h3-4,7H,1-2,5-6H2,(H2,19,20,24,28)
InChIKeyKYERFMYVBVIZLT-UHFFFAOYSA-N
XLogP2.14
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24920380) is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(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-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KYERFMYVBVIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O5S/c18-9-3-10-14(23)8(7-27-15(10)13(4-9)22(25)26)5-21-2-1-12-11(6-21)16(24)20-17(28)19-12/h3-4,7H,1-2,5-6H2,(H2,19,20,24,28).
What are the key properties of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 404.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24920380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).