3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H18N2O3S — CID 99626028

IUPAC3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCO[C@H]1CCOC1
InChIInChI=1S/C15H18N2O3S/c18-14-12-4-1-2-5-13(12)16-15(21)17(14)7-3-8-20-11-6-9-19-10-11/h1-2,4-5,11H,3,6-10H2,(H,16,21)/t11-/m0/s1
InChIKeyIMYXPQUTBZOHOH-NSHDSACASA-N
MW306.39 g/mol
LogP2.25
Rot. Bonds5

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

3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 99626028) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID99626028
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCO[C@H]1CCOC1
InChIInChI=1S/C15H18N2O3S/c18-14-12-4-1-2-5-13(12)16-15(21)17(14)7-3-8-20-11-6-9-19-10-11/h1-2,4-5,11H,3,6-10H2,(H,16,21)/t11-/m0/s1
InChIKeyIMYXPQUTBZOHOH-NSHDSACASA-N
XLogP2.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17463147
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-[[(3R)-oxolan-3-yl]methyl]-1H-quinazoline-2,4-dione
CID 94025623
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 79071254
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 99626028) is 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCCO[C@H]1CCOC1.
What is the InChIKey of 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IMYXPQUTBZOHOH-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-14-12-4-1-2-5-13(12)16-15(21)17(14)7-3-8-20-11-6-9-19-10-11/h1-2,4-5,11H,3,6-10H2,(H,16,21)/t11-/m0/s1.
What are the key properties of 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 99626028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).