6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C12H6FN3O3S — CID 136914259

IUPAC6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(F)cc3[N+](=O)[O-])sc12
InChIInChI=1S/C12H6FN3O3S/c13-6-1-2-7(9(3-6)16(18)19)10-4-8-11(20-10)12(17)15-5-14-8/h1-5H,(H,14,15,17)
InChIKeyCIMLNZISZMAMRO-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.70
Rot. Bonds2

About 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136914259) has the molecular formula C12H6FN3O3S and a molecular weight of 291.26 g/mol. Its IUPAC name is 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136914259
Molecular FormulaC12H6FN3O3S
Molecular Weight291.26 g/mol
Exact Mass291.01
IUPAC Name6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(F)cc3[N+](=O)[O-])sc12
InChIInChI=1S/C12H6FN3O3S/c13-6-1-2-7(9(3-6)16(18)19)10-4-8-11(20-10)12(17)15-5-14-8/h1-5H,(H,14,15,17)
InChIKeyCIMLNZISZMAMRO-UHFFFAOYSA-N
XLogP2.70
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136914259) is 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2cc(-c3ccc(F)cc3[N+](=O)[O-])sc12.
What is the InChIKey of 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CIMLNZISZMAMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O3S/c13-6-1-2-7(9(3-6)16(18)19)10-4-8-11(20-10)12(17)15-5-14-8/h1-5H,(H,14,15,17).
What are the key properties of 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 291.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136914259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).