3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate

C19H15ClN3O3S- — CID 7424882

IUPAC3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H16ClN3O3S/c20-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)23-19(22-15)27-11-16(24)21-9-8-17(25)26/h1-7,10H,8-9,11H2,(H,21,24)(H,25,26)/p-1
InChIKeyZQJQXPSNHOOMCS-UHFFFAOYSA-M
MW400.87 g/mol
LogP2.30
Rot. Bonds7

About 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate

3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate (PubChem CID 7424882) has the molecular formula C19H15ClN3O3S- and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Name3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate
PubChem CID7424882
Molecular FormulaC19H15ClN3O3S-
Molecular Weight400.87 g/mol
Exact Mass400.05
IUPAC Name3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H16ClN3O3S/c20-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)23-19(22-15)27-11-16(24)21-9-8-17(25)26/h1-7,10H,8-9,11H2,(H,21,24)(H,25,26)/p-1
InChIKeyZQJQXPSNHOOMCS-UHFFFAOYSA-M
XLogP2.30
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate?
The IUPAC name of 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate (CID 7424882) is 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate is O=C([O-])CCNC(=O)CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate?
The InChIKey is ZQJQXPSNHOOMCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClN3O3S/c20-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)23-19(22-15)27-11-16(24)21-9-8-17(25)26/h1-7,10H,8-9,11H2,(H,21,24)(H,25,26)/p-1.
What are the key properties of 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate?
3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate has a molecular weight of 400.87 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 7424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).