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

C17H14N2O3S — CID 1071935

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)18-17(19)23-10-15(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyHQUUIWJSILIKRC-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.87
Rot. Bonds4

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

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid (PubChem CID 1071935) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
PubChem CID1071935
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)18-17(19)23-10-15(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyHQUUIWJSILIKRC-UHFFFAOYSA-N
XLogP2.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 29142086
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid (CID 1071935) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid is Cc1ccc(-n2c(SCC(=O)O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
The InChIKey is HQUUIWJSILIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)18-17(19)23-10-15(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid has a molecular weight of 326.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).