5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one

C18H11FN4O3S2 — CID 4880729

IUPAC5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ncccc2[N+](=O)[O-])nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H11FN4O3S2/c1-22-17(24)14-12(10-4-6-11(19)7-5-10)9-27-16(14)21-18(22)28-15-13(23(25)26)3-2-8-20-15/h2-9H,1H3
InChIKeyCHLAAPZJYPBNOE-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.26
Rot. Bonds4

About 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 4880729) has the molecular formula C18H11FN4O3S2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID4880729
Molecular FormulaC18H11FN4O3S2
Molecular Weight414.44 g/mol
Exact Mass414.03
IUPAC Name5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ncccc2[N+](=O)[O-])nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H11FN4O3S2/c1-22-17(24)14-12(10-4-6-11(19)7-5-10)9-27-16(14)21-18(22)28-15-13(23(25)26)3-2-8-20-15/h2-9H,1H3
InChIKeyCHLAAPZJYPBNOE-UHFFFAOYSA-N
XLogP4.26
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 4880729) is 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one is Cn1c(Sc2ncccc2[N+](=O)[O-])nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CHLAAPZJYPBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3S2/c1-22-17(24)14-12(10-4-6-11(19)7-5-10)9-27-16(14)21-18(22)28-15-13(23(25)26)3-2-8-20-15/h2-9H,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).