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

C24H16ClN3O3S — CID 3942561

IUPAC2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C24H16ClN3O3S/c25-18-10-4-6-12-20(18)28-23(31)17-9-3-5-11-19(17)26-24(28)32-14-13-27-21(29)15-7-1-2-8-16(15)22(27)30/h1-12H,13-14H2
InChIKeyDWJKNVKFWCHJLX-UHFFFAOYSA-N
MW461.93 g/mol
LogP4.43
Rot. Bonds5

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

2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 3942561) has the molecular formula C24H16ClN3O3S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID3942561
Molecular FormulaC24H16ClN3O3S
Molecular Weight461.93 g/mol
Exact Mass461.06
IUPAC Name2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C24H16ClN3O3S/c25-18-10-4-6-12-20(18)28-23(31)17-9-3-5-11-19(17)26-24(28)32-14-13-27-21(29)15-7-1-2-8-16(15)22(27)30/h1-12H,13-14H2
InChIKeyDWJKNVKFWCHJLX-UHFFFAOYSA-N
XLogP4.43
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 3252230
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3896518

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 3942561) is 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is DWJKNVKFWCHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3S/c25-18-10-4-6-12-20(18)28-23(31)17-9-3-5-11-19(17)26-24(28)32-14-13-27-21(29)15-7-1-2-8-16(15)22(27)30/h1-12H,13-14H2.
What are the key properties of 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 461.93 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 3942561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).