7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one

C11H12N2O3S — CID 170820639

IUPAC7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(C(O)C(O)CS)ccc12
InChIInChI=1S/C11H12N2O3S/c14-9(4-17)10(15)6-1-2-7-8(3-6)12-5-13-11(7)16/h1-3,5,9-10,14-15,17H,4H2,(H,12,13,16)
InChIKeyOGILUPLQBDIKDW-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.25
Rot. Bonds3

About 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one

7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one (PubChem CID 170820639) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
PubChem CID170820639
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(C(O)C(O)CS)ccc12
InChIInChI=1S/C11H12N2O3S/c14-9(4-17)10(15)6-1-2-7-8(3-6)12-5-13-11(7)16/h1-3,5,9-10,14-15,17H,4H2,(H,12,13,16)
InChIKeyOGILUPLQBDIKDW-UHFFFAOYSA-N
XLogP0.25
TPSA86.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(1-nitrosoethyl)-3H-quinazolin-4-one
CID 137028703
2,3-dihydroxy-3-(4-oxo-3H-quinazolin-6-yl)propanoic acid
CID 170824720
7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
CID 169487286
7-(2,2-difluoroethyl)-3H-quinazolin-4-one
CID 155734124
7-(2-bromoacetyl)-3H-quinazolin-4-one
CID 135714637
ethane;7-methyl-3H-quinazolin-4-one
CID 143636831
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170820519
7-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3H-quinazolin-4-one
CID 148905393
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
3-chloro-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171862802
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one (CID 170820639) is 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one is O=c1[nH]cnc2cc(C(O)C(O)CS)ccc12.
What is the InChIKey of 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one?
The InChIKey is OGILUPLQBDIKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9(4-17)10(15)6-1-2-7-8(3-6)12-5-13-11(7)16/h1-3,5,9-10,14-15,17H,4H2,(H,12,13,16).
What are the key properties of 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one?
7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one has a molecular weight of 252.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170820639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).