3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H14N2O3S — CID 2174341

IUPAC3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H14N2O3S/c20-16-12-5-1-2-6-13(12)18-17(23)19(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H,18,23)/t11-/m0/s1
InChIKeyFLCMAKAVYCIASK-NSHDSACASA-N
MW326.38 g/mol
LogP2.90
Rot. Bonds2

About 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2174341) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2174341
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H14N2O3S/c20-16-12-5-1-2-6-13(12)18-17(23)19(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H,18,23)/t11-/m0/s1
InChIKeyFLCMAKAVYCIASK-NSHDSACASA-N
XLogP2.90
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 79071254
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 51393482
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55364685
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 34754535
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62233377
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99626028
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 2174341) is 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FLCMAKAVYCIASK-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-16-12-5-1-2-6-13(12)18-17(23)19(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H,18,23)/t11-/m0/s1.
What are the key properties of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 326.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).