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

C23H24N4O3S — CID 2085330

IUPAC2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O3S/c1-25(2)12-7-13-27-22(30)18-10-5-6-11-19(18)24-23(27)31-15-14-26-20(28)16-8-3-4-9-17(16)21(26)29/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyLMFDNBHVMNWYGO-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.74
Rot. Bonds8

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

2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 2085330) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID2085330
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O3S/c1-25(2)12-7-13-27-22(30)18-10-5-6-11-19(18)24-23(27)31-15-14-26-20(28)16-8-3-4-9-17(16)21(26)29/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyLMFDNBHVMNWYGO-UHFFFAOYSA-N
XLogP2.74
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-[3-(Cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 1815492
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
3-Methyl-2-((4-methylbenzyl)thio)quinazolin-4(3H)-one
CID 2535450
3-Methyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2635428
3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 2767705
2-(3-Ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 2865023
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 2994561
2-[(3-Methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 4005849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 2085330) is 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is LMFDNBHVMNWYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-25(2)12-7-13-27-22(30)18-10-5-6-11-19(18)24-23(27)31-15-14-26-20(28)16-8-3-4-9-17(16)21(26)29/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 436.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 2085330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).