2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid

C13H15N3O2S — CID 165499127

IUPAC2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid
SMILESCCCc1nc(SCC(=O)O)c2cc(N)ccc2n1
InChIInChI=1S/C13H15N3O2S/c1-2-3-11-15-10-5-4-8(14)6-9(10)13(16-11)19-7-12(17)18/h4-6H,2-3,7,14H2,1H3,(H,17,18)
InChIKeyQOJCQMKZPJTZHM-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.34
Rot. Bonds5

About 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid

2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid (PubChem CID 165499127) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid
PubChem CID165499127
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid
SMILESCCCc1nc(SCC(=O)O)c2cc(N)ccc2n1
InChIInChI=1S/C13H15N3O2S/c1-2-3-11-15-10-5-4-8(14)6-9(10)13(16-11)19-7-12(17)18/h4-6H,2-3,7,14H2,1H3,(H,17,18)
InChIKeyQOJCQMKZPJTZHM-UHFFFAOYSA-N
XLogP2.34
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid (CID 165499127) is 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid is CCCc1nc(SCC(=O)O)c2cc(N)ccc2n1.
What is the InChIKey of 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is QOJCQMKZPJTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-3-11-15-10-5-4-8(14)6-9(10)13(16-11)19-7-12(17)18/h4-6H,2-3,7,14H2,1H3,(H,17,18).
What are the key properties of 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid?
2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 165499127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).