4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid

C15H9N3O5S — CID 155563446

IUPAC4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3c([N+](=O)[O-])csc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H9N3O5S/c19-14-13-12(10(7-24-13)18(22)23)16-11(17-14)6-3-8-1-4-9(5-2-8)15(20)21/h1-7H,(H,20,21)(H,16,17,19)/b6-3+
InChIKeyXRAITHBSOLXPAM-ZZXKWVIFSA-N
MW343.32 g/mol
LogP2.76
Rot. Bonds4

About 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid

4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid (PubChem CID 155563446) has the molecular formula C15H9N3O5S and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid
PubChem CID155563446
Molecular FormulaC15H9N3O5S
Molecular Weight343.32 g/mol
Exact Mass343.03
IUPAC Name4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3c([N+](=O)[O-])csc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H9N3O5S/c19-14-13-12(10(7-24-13)18(22)23)16-11(17-14)6-3-8-1-4-9(5-2-8)15(20)21/h1-7H,(H,20,21)(H,16,17,19)/b6-3+
InChIKeyXRAITHBSOLXPAM-ZZXKWVIFSA-N
XLogP2.76
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid (CID 155563446) is 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2nc3c([N+](=O)[O-])csc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid?
The InChIKey is XRAITHBSOLXPAM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H9N3O5S/c19-14-13-12(10(7-24-13)18(22)23)16-11(17-14)6-3-8-1-4-9(5-2-8)15(20)21/h1-7H,(H,20,21)(H,16,17,19)/b6-3+.
What are the key properties of 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid has a molecular weight of 343.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 155563446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).