4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine

C12H7N3O2S2 — CID 9110657

IUPAC4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1Sc1ncnc2sccc12
InChIInChI=1S/C12H7N3O2S2/c16-15(17)9-3-1-2-4-10(9)19-12-8-5-6-18-11(8)13-7-14-12/h1-7H
InChIKeyZULNMYICBDSWPB-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.75
Rot. Bonds3

About 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine

4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine (PubChem CID 9110657) has the molecular formula C12H7N3O2S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
PubChem CID9110657
Molecular FormulaC12H7N3O2S2
Molecular Weight289.34 g/mol
Exact Mass289.00
IUPAC Name4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1Sc1ncnc2sccc12
InChIInChI=1S/C12H7N3O2S2/c16-15(17)9-3-1-2-4-10(9)19-12-8-5-6-18-11(8)13-7-14-12/h1-7H
InChIKeyZULNMYICBDSWPB-UHFFFAOYSA-N
XLogP3.75
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine (CID 9110657) is 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine is O=[N+]([O-])c1ccccc1Sc1ncnc2sccc12.
What is the InChIKey of 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine?
The InChIKey is ZULNMYICBDSWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S2/c16-15(17)9-3-1-2-4-10(9)19-12-8-5-6-18-11(8)13-7-14-12/h1-7H.
What are the key properties of 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine?
4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine has a molecular weight of 289.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 9110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).