6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one

C11H8N4O2S — CID 136965553

IUPAC6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Sc1ncco1
InChIInChI=1S/C11H8N4O2S/c12-7-3-6-8(14-5-15-10(6)16)4-9(7)18-11-13-1-2-17-11/h1-5H,12H2,(H,14,15,16)
InChIKeyHJTBAIOWPAAUPA-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.64
Rot. Bonds2

About 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one

6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one (PubChem CID 136965553) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one
PubChem CID136965553
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Sc1ncco1
InChIInChI=1S/C11H8N4O2S/c12-7-3-6-8(14-5-15-10(6)16)4-9(7)18-11-13-1-2-17-11/h1-5H,12H2,(H,14,15,16)
InChIKeyHJTBAIOWPAAUPA-UHFFFAOYSA-N
XLogP1.64
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one (CID 136965553) is 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1Sc1ncco1.
What is the InChIKey of 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one?
The InChIKey is HJTBAIOWPAAUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-7-3-6-8(14-5-15-10(6)16)4-9(7)18-11-13-1-2-17-11/h1-5H,12H2,(H,14,15,16).
What are the key properties of 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one?
6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one has a molecular weight of 260.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(1,3-oxazol-2-ylsulfanyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136965553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).