3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one

C14H12N2O2S — CID 136722324

IUPAC3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1c1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C14H12N2O2S/c17-10-6-3-7-11(18)12(10)13-8-4-1-2-5-9(8)15-14(19)16-13/h1-2,4-5,17H,3,6-7H2,(H,15,16,19)
InChIKeyYUYJKSFNNYGVOS-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.31
Rot. Bonds1

About 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one

3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one (PubChem CID 136722324) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
PubChem CID136722324
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1c1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C14H12N2O2S/c17-10-6-3-7-11(18)12(10)13-8-4-1-2-5-9(8)15-14(19)16-13/h1-2,4-5,17H,3,6-7H2,(H,15,16,19)
InChIKeyYUYJKSFNNYGVOS-UHFFFAOYSA-N
XLogP3.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one (CID 136722324) is 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one is O=C1CCCC(O)=C1c1nc(=S)[nH]c2ccccc12.
What is the InChIKey of 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The InChIKey is YUYJKSFNNYGVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-10-6-3-7-11(18)12(10)13-8-4-1-2-5-9(8)15-14(19)16-13/h1-2,4-5,17H,3,6-7H2,(H,15,16,19).
What are the key properties of 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one has a molecular weight of 272.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 136722324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).