ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate

C17H16N2O4S — CID 14458954

IUPACethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-2-23-15(20)11-18-14-8-4-3-7-13(14)16(21)19(17(18)22)10-12-6-5-9-24-12/h3-9H,2,10-11H2,1H3
InChIKeyLLJGEVHBVBZSPW-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate

ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate (PubChem CID 14458954) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
PubChem CID14458954
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-2-23-15(20)11-18-14-8-4-3-7-13(14)16(21)19(17(18)22)10-12-6-5-9-24-12/h3-9H,2,10-11H2,1H3
InChIKeyLLJGEVHBVBZSPW-UHFFFAOYSA-N
XLogP1.84
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708
ethyl 2-[3-(naphthalen-1-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 14423769
ethyl 2-(2,4-dioxo-3-prop-2-enylquinazolin-1-yl)acetate
CID 97035556
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
methyl 2-[3-(2-methoxy-2-oxoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 1265260
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 27090419
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
CID 121354507
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 31683892
ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123944472
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate (CID 14458954) is ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate is CCOC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate?
The InChIKey is LLJGEVHBVBZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-2-23-15(20)11-18-14-8-4-3-7-13(14)16(21)19(17(18)22)10-12-6-5-9-24-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate?
ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate has a molecular weight of 344.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate is sourced from PubChem (CID 14458954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).