3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H16N2O2S — CID 94870192

IUPAC3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@@H](c1ccc2c(c1)CCO2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2S/c1-11(12-6-7-16-13(10-12)8-9-22-16)20-17(21)14-4-2-3-5-15(14)19-18(20)23/h2-7,10-11H,8-9H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyLDEIYBBJHQCZHX-NSHDSACASA-N
MW324.41 g/mol
LogP3.60
Rot. Bonds2

About 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 94870192) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID94870192
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@@H](c1ccc2c(c1)CCO2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2S/c1-11(12-6-7-16-13(10-12)8-9-22-16)20-17(21)14-4-2-3-5-15(14)19-18(20)23/h2-7,10-11H,8-9H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyLDEIYBBJHQCZHX-NSHDSACASA-N
XLogP3.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1H-quinazoline-2,4-dione
CID 94032788
3,9-dihydro-2H-furo[2,3-b]carbazole
CID 154280329
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11339751
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 68743777
5-(2,3-dihydro-1-benzofuran-5-yl)-3-(1-naphthalen-1-ylethyl)imidazolidine-2,4-dione
CID 166228486
5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine;hydrochloride
CID 86262999
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 94870192) is 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is C[C@@H](c1ccc2c(c1)CCO2)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is LDEIYBBJHQCZHX-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11(12-6-7-16-13(10-12)8-9-22-16)20-17(21)14-4-2-3-5-15(14)19-18(20)23/h2-7,10-11H,8-9H2,1H3,(H,19,23)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 94870192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).