4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine

C22H13N5O3S — CID 26451845

IUPAC4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ncccc1Oc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H13N5O3S/c28-27(29)20-17(9-5-11-24-20)30-21-18-16(14-6-2-1-3-7-14)13-31-22(18)26-19(25-21)15-8-4-10-23-12-15/h1-13H
InChIKeyVLGOSHYJMWKKDW-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.52
Rot. Bonds5

About 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine

4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine (PubChem CID 26451845) has the molecular formula C22H13N5O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
PubChem CID26451845
Molecular FormulaC22H13N5O3S
Molecular Weight427.45 g/mol
Exact Mass427.07
IUPAC Name4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ncccc1Oc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H13N5O3S/c28-27(29)20-17(9-5-11-24-20)30-21-18-16(14-6-2-1-3-7-14)13-31-22(18)26-19(25-21)15-8-4-10-23-12-15/h1-13H
InChIKeyVLGOSHYJMWKKDW-UHFFFAOYSA-N
XLogP5.52
TPSA103.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.52
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 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine (CID 26451845) is 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine is O=[N+]([O-])c1ncccc1Oc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The InChIKey is VLGOSHYJMWKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O3S/c28-27(29)20-17(9-5-11-24-20)30-21-18-16(14-6-2-1-3-7-14)13-31-22(18)26-19(25-21)15-8-4-10-23-12-15/h1-13H.
What are the key properties of 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine has a molecular weight of 427.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 26451845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).