3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C14H16N2O2S — CID 51430057

IUPAC3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]([C@H]1CCCO1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O2S/c1-9(12-7-4-8-18-12)16-13(17)10-5-2-3-6-11(10)15-14(16)19/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,19)/t9-,12-/m1/s1
InChIKeyQYXJKEXHRDTYDT-BXKDBHETSA-N
MW276.36 g/mol
LogP2.80
Rot. Bonds2

About 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 51430057) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID51430057
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]([C@H]1CCCO1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O2S/c1-9(12-7-4-8-18-12)16-13(17)10-5-2-3-6-11(10)15-14(16)19/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,19)/t9-,12-/m1/s1
InChIKeyQYXJKEXHRDTYDT-BXKDBHETSA-N
XLogP2.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 65347038
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896144
3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 61237983
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
2-(chloromethyl)-3-[1-(oxolan-2-yl)ethyl]quinazolin-4-one
CID 61065284
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 94870192
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 51430057) is 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is C[C@H]([C@H]1CCCO1)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QYXJKEXHRDTYDT-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(12-7-4-8-18-12)16-13(17)10-5-2-3-6-11(10)15-14(16)19/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,19)/t9-,12-/m1/s1.
What are the key properties of 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 51430057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).