4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid

C13H14N2O3S — CID 107770207

IUPAC4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid
SMILESCC(O)C(C)Sc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C13H14N2O3S/c1-7(16)8(2)19-12-10-4-3-9(13(17)18)5-11(10)14-6-15-12/h3-8,16H,1-2H3,(H,17,18)
InChIKeyCFFJIPCOBWNFQU-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.19
Rot. Bonds4

About 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid

4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid (PubChem CID 107770207) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid
PubChem CID107770207
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid
SMILESCC(O)C(C)Sc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C13H14N2O3S/c1-7(16)8(2)19-12-10-4-3-9(13(17)18)5-11(10)14-6-15-12/h3-8,16H,1-2H3,(H,17,18)
InChIKeyCFFJIPCOBWNFQU-UHFFFAOYSA-N
XLogP2.19
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid
CID 66104802
4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
CID 63264403
4-(2-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
CID 63264273
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
CID 63264184
4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
CID 63659719
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
4-methylquinazoline-6-carboxylic acid
CID 84661394
4-(3,4,5-trimethylpyrazol-1-yl)quinazoline-7-carboxylic acid
CID 63263044
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
CID 106230991
4-[ethyl(2-methylbutyl)amino]quinazoline-7-carboxylic acid
CID 79480343
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid (CID 107770207) is 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid is CC(O)C(C)Sc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid?
The InChIKey is CFFJIPCOBWNFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(16)8(2)19-12-10-4-3-9(13(17)18)5-11(10)14-6-15-12/h3-8,16H,1-2H3,(H,17,18).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid?
4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanyl)quinazoline-7-carboxylic acid is sourced from PubChem (CID 107770207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).