methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate

C14H16N2O2S — CID 652110

IUPACmethyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C(C)C)nc2ccccc12
InChIInChI=1S/C14H16N2O2S/c1-9(2)13-15-11-7-5-4-6-10(11)14(16-13)19-8-12(17)18-3/h4-7,9H,8H2,1-3H3
InChIKeyRXCTXYJPRWUXHX-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate

methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate (PubChem CID 652110) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate
PubChem CID652110
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C(C)C)nc2ccccc12
InChIInChI=1S/C14H16N2O2S/c1-9(2)13-15-11-7-5-4-6-10(11)14(16-13)19-8-12(17)18-3/h4-7,9H,8H2,1-3H3
InChIKeyRXCTXYJPRWUXHX-UHFFFAOYSA-N
XLogP3.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate (CID 652110) is methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1nc(C(C)C)nc2ccccc12.
What is the InChIKey of methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate?
The InChIKey is RXCTXYJPRWUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)13-15-11-7-5-4-6-10(11)14(16-13)19-8-12(17)18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate?
methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate has a molecular weight of 276.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 652110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).