7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one

C11H8N2OS — CID 169487286

IUPAC7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(C#CCS)ccc12
InChIInChI=1S/C11H8N2OS/c14-11-9-4-3-8(2-1-5-15)6-10(9)12-7-13-11/h3-4,6-7,15H,5H2,(H,12,13,14)
InChIKeyKBELZFQHDCXUNT-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.20
Rot. Bonds

About 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one

7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one (PubChem CID 169487286) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
PubChem CID169487286
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(C#CCS)ccc12
InChIInChI=1S/C11H8N2OS/c14-11-9-4-3-8(2-1-5-15)6-10(9)12-7-13-11/h3-4,6-7,15H,5H2,(H,12,13,14)
InChIKeyKBELZFQHDCXUNT-UHFFFAOYSA-N
XLogP1.20
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
ethane;7-methyl-3H-quinazolin-4-one
CID 143636831
7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
CID 170820639
7-azido-3H-quinazolin-4-one
CID 135788475
7-(2,2-difluoroethyl)-3H-quinazolin-4-one
CID 155734124
7-(2-bromoacetyl)-3H-quinazolin-4-one
CID 135714637
methane;3H-quinazolin-4-one
CID 143348425
7-pyridin-2-yl-3H-quinazolin-4-one
CID 135682059
7-(1-nitrosoethyl)-3H-quinazolin-4-one
CID 137028703
7-[3-(dimethylamino)propoxy]-3H-quinazolin-4-one
CID 135528622
ethane;7-phenylmethoxy-3H-quinazolin-4-one
CID 136656815
5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione
CID 169487270

Frequently Asked Questions

What is the IUPAC name of 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one (CID 169487286) is 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one is O=c1[nH]cnc2cc(C#CCS)ccc12.
What is the InChIKey of 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one?
The InChIKey is KBELZFQHDCXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c14-11-9-4-3-8(2-1-5-15)6-10(9)12-7-13-11/h3-4,6-7,15H,5H2,(H,12,13,14).
What are the key properties of 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one?
7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one has a molecular weight of 216.26 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one is sourced from PubChem (CID 169487286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).