S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate

C12H12N2O3S — CID 138745984

IUPACS-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate
SMILESCOc1cccc2c(=O)[nH]c(CSC(C)=O)nc12
InChIInChI=1S/C12H12N2O3S/c1-7(15)18-6-10-13-11-8(12(16)14-10)4-3-5-9(11)17-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyXHGANUAWNFTIKA-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.71
Rot. Bonds3

About S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate

S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate (PubChem CID 138745984) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate
PubChem CID138745984
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC NameS-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate
SMILESCOc1cccc2c(=O)[nH]c(CSC(C)=O)nc12
InChIInChI=1S/C12H12N2O3S/c1-7(15)18-6-10-13-11-8(12(16)14-10)4-3-5-9(11)17-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyXHGANUAWNFTIKA-UHFFFAOYSA-N
XLogP1.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal
CID 177042597
N-(8-methoxy-4-oxo-3H-quinazolin-2-yl)acetamide
CID 136608254
2-(dimethylamino)-8-methoxy-3H-quinazolin-4-one
CID 136981745
2-(2-ethoxyphenyl)-8-methoxy-3H-quinazolin-4-one
CID 135966513
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
2-(furan-3-yl)-8-methoxy-3H-quinazolin-4-one
CID 137190179
3-(4-oxo-8-phenylmethoxy-3H-quinazolin-2-yl)propanoic acid
CID 177042268
1-(4-methoxy-1H-benzimidazol-2-yl)ethanone
CID 18316612
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 177042552
1-(8-methoxy-2-methylquinazolin-4-yl)ethanone
CID 105469677
1-(2-amino-8-methoxyquinazolin-4-yl)ethanone
CID 105470785

Frequently Asked Questions

What is the IUPAC name of S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate?
The IUPAC name of S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate (CID 138745984) is S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate?
The canonical SMILES for S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate is COc1cccc2c(=O)[nH]c(CSC(C)=O)nc12.
What is the InChIKey of S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate?
The InChIKey is XHGANUAWNFTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7(15)18-6-10-13-11-8(12(16)14-10)4-3-5-9(11)17-2/h3-5H,6H2,1-2H3,(H,13,14,16).
What are the key properties of S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate?
S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate has a molecular weight of 264.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate is sourced from PubChem (CID 138745984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).