2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid

C13H12N2O5S — CID 14721779

IUPAC2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
SMILESCOC(=O)Cn1c(SCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C13H12N2O5S/c1-20-11(18)6-15-12(19)8-4-2-3-5-9(8)14-13(15)21-7-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyQOZSAOOTNISMHB-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.75
Rot. Bonds5

About 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid

2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid (PubChem CID 14721779) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
PubChem CID14721779
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
SMILESCOC(=O)Cn1c(SCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C13H12N2O5S/c1-20-11(18)6-15-12(19)8-4-2-3-5-9(8)14-13(15)21-7-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyQOZSAOOTNISMHB-UHFFFAOYSA-N
XLogP0.75
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554
methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540181
methyl 2-[2-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540095
methyl 2-[2-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 16602112
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid (CID 14721779) is 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid is COC(=O)Cn1c(SCC(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The InChIKey is QOZSAOOTNISMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-11(18)6-15-12(19)8-4-2-3-5-9(8)14-13(15)21-7-10(16)17/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid has a molecular weight of 308.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 14721779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).