2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C16H22N2OS2 — CID 115388427

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCCC1SCCSC1c1ncc2c(n1)CC(C)(C)CC2=O
InChIInChI=1S/C16H22N2OS2/c1-4-13-14(21-6-5-20-13)15-17-9-10-11(18-15)7-16(2,3)8-12(10)19/h9,13-14H,4-8H2,1-3H3
InChIKeyAYTYENWEUPPLAJ-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.93
Rot. Bonds2

About 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 115388427) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID115388427
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCCC1SCCSC1c1ncc2c(n1)CC(C)(C)CC2=O
InChIInChI=1S/C16H22N2OS2/c1-4-13-14(21-6-5-20-13)15-17-9-10-11(18-15)7-16(2,3)8-12(10)19/h9,13-14H,4-8H2,1-3H3
InChIKeyAYTYENWEUPPLAJ-UHFFFAOYSA-N
XLogP3.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-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

2-(1-methoxypropyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 116728284
2-(2-ethylphenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62391065
7,7-dimethyl-2-thiomorpholin-4-yl-6,8-dihydroquinazolin-5-one
CID 46397687
7,7-dimethyl-2-(1-methylpyrazol-4-yl)-6,8-dihydroquinazolin-5-one
CID 62008080
2-[2-(diethylamino)ethyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62009664
7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
CID 62474010
2-(3,5-dichloro-2-pyridinyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 79784088
7,7-dimethyl-2-(2-methylpyrimidin-4-yl)-6,8-dihydroquinazolin-5-one
CID 115528248
2-(3,5-dichlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62008465
2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62007872
7,7-dimethyl-2-(6-methyl-3-pyridinyl)-6,8-dihydroquinazolin-5-one
CID 104823206
2-(4,5-dibromofuran-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62083583

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 115388427) is 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CCC1SCCSC1c1ncc2c(n1)CC(C)(C)CC2=O.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is AYTYENWEUPPLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-4-13-14(21-6-5-20-13)15-17-9-10-11(18-15)7-16(2,3)8-12(10)19/h9,13-14H,4-8H2,1-3H3.
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 322.50 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 115388427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).