2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione

C22H21N3O3S — CID 2403457

IUPAC2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O3S/c1-14(2)13-25-21(28)17-9-5-6-10-18(17)23-22(25)29-12-11-24-19(26)15-7-3-4-8-16(15)20(24)27/h3-10,14H,11-13H2,1-2H3
InChIKeyGBAQSLRSDYFCEL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione

2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 2403457) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID2403457
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O3S/c1-14(2)13-25-21(28)17-9-5-6-10-18(17)23-22(25)29-12-11-24-19(26)15-7-3-4-8-16(15)20(24)27/h3-10,14H,11-13H2,1-2H3
InChIKeyGBAQSLRSDYFCEL-UHFFFAOYSA-N
XLogP3.44
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7224549
2-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 3252230
2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 3942561
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione
CID 36794835
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
1-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35358841
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 2403457) is 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is CC(C)Cn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is GBAQSLRSDYFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(2)13-25-21(28)17-9-5-6-10-18(17)23-22(25)29-12-11-24-19(26)15-7-3-4-8-16(15)20(24)27/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 407.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 2403457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).