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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Related Compounds

5-phenyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9280016
12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 7963420
2-methyl-5-phenyl-4-pyridin-3-yloxythieno[2,3-d]pyrimidine
CID 40710056
2-methyl-3-[(5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
CID 47091029
4-(4-methylpiperidin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 2575882
4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
CID 133279160
N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 41138262
4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 9111798
1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine
CID 133279161
5-phenyl-4-(4-propylpiperazin-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 9195115
4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
CID 17429787
12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9111913

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).