2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate

C16H10ClN2O2S- — CID 40598517

IUPAC2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate
SMILESO=C([O-])CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H11ClN2O2S/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-16(18-13)22-9-14(20)21/h1-8H,9H2,(H,20,21)/p-1
InChIKeyNIPJWORBQJXTGL-UHFFFAOYSA-M
MW329.79 g/mol
LogP2.79
Rot. Bonds4

About 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate

2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate (PubChem CID 40598517) has the molecular formula C16H10ClN2O2S- and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate
PubChem CID40598517
Molecular FormulaC16H10ClN2O2S-
Molecular Weight329.79 g/mol
Exact Mass329.02
IUPAC Name2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate
SMILESO=C([O-])CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H11ClN2O2S/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-16(18-13)22-9-14(20)21/h1-8H,9H2,(H,20,21)/p-1
InChIKeyNIPJWORBQJXTGL-UHFFFAOYSA-M
XLogP2.79
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate?
The IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate (CID 40598517) is 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate is O=C([O-])CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate?
The InChIKey is NIPJWORBQJXTGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN2O2S/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-16(18-13)22-9-14(20)21/h1-8H,9H2,(H,20,21)/p-1.
What are the key properties of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate?
2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate has a molecular weight of 329.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 40598517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).