propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate

C20H20N2O2S — CID 1442567

IUPACpropan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C20H20N2O2S/c1-14(2)24-19(23)13-25-20-16-10-6-7-11-17(16)21-18(22-20)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyPMWUBZNMXMPBQR-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.26
Rot. Bonds6

About propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate

propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate (PubChem CID 1442567) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
PubChem CID1442567
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namepropan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C20H20N2O2S/c1-14(2)24-19(23)13-25-20-16-10-6-7-11-17(16)21-18(22-20)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyPMWUBZNMXMPBQR-UHFFFAOYSA-N
XLogP4.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate (CID 1442567) is propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate is CC(C)OC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12.
What is the InChIKey of propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The InChIKey is PMWUBZNMXMPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14(2)24-19(23)13-25-20-16-10-6-7-11-17(16)21-18(22-20)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate has a molecular weight of 352.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 1442567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).