2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid

C17H14N2O2S2 — CID 672353

IUPAC2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N2O2S2/c20-15(21)11-22-16-13-8-4-5-9-14(13)18-17(19-16)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyHLDLEGJNNPTFKH-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.10
Rot. Bonds6

About 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid

2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid (PubChem CID 672353) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid
PubChem CID672353
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N2O2S2/c20-15(21)11-22-16-13-8-4-5-9-14(13)18-17(19-16)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyHLDLEGJNNPTFKH-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid (CID 672353) is 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid is O=C(O)CSc1nc(SCc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is HLDLEGJNNPTFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c20-15(21)11-22-16-13-8-4-5-9-14(13)18-17(19-16)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21).
What are the key properties of 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid?
2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 342.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 672353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).