2-(6-nitroquinazolin-4-yl)sulfanylacetic acid

C10H7N3O4S — CID 64585488

IUPAC2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H7N3O4S/c14-9(15)4-18-10-7-3-6(13(16)17)1-2-8(7)11-5-12-10/h1-3,5H,4H2,(H,14,15)
InChIKeyHPAUPDDBTYSTAY-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.71
Rot. Bonds4

About 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid

2-(6-nitroquinazolin-4-yl)sulfanylacetic acid (PubChem CID 64585488) has the molecular formula C10H7N3O4S and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
PubChem CID64585488
Molecular FormulaC10H7N3O4S
Molecular Weight265.25 g/mol
Exact Mass265.02
IUPAC Name2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H7N3O4S/c14-9(15)4-18-10-7-3-6(13(16)17)1-2-8(7)11-5-12-10/h1-3,5H,4H2,(H,14,15)
InChIKeyHPAUPDDBTYSTAY-UHFFFAOYSA-N
XLogP1.71
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid (CID 64585488) is 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid is O=C(O)CSc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is HPAUPDDBTYSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4S/c14-9(15)4-18-10-7-3-6(13(16)17)1-2-8(7)11-5-12-10/h1-3,5H,4H2,(H,14,15).
What are the key properties of 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid?
2-(6-nitroquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 265.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 64585488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).