2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione

C26H21N3O3S — CID 16535355

IUPAC2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21N3O3S/c30-23-19-12-4-5-13-20(19)24(31)28(23)16-8-9-17-33-26-27-22-15-7-6-14-21(22)25(32)29(26)18-10-2-1-3-11-18/h1-7,10-15H,8-9,16-17H2
InChIKeyPZECBLMDNVIBKE-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione

2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione (PubChem CID 16535355) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
PubChem CID16535355
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21N3O3S/c30-23-19-12-4-5-13-20(19)24(31)28(23)16-8-9-17-33-26-27-22-15-7-6-14-21(22)25(32)29(26)18-10-2-1-3-11-18/h1-7,10-15H,8-9,16-17H2
InChIKeyPZECBLMDNVIBKE-UHFFFAOYSA-N
XLogP4.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 3942561
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one
CID 2456292
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione (CID 16535355) is 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is PZECBLMDNVIBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c30-23-19-12-4-5-13-20(19)24(31)28(23)16-8-9-17-33-26-27-22-15-7-6-14-21(22)25(32)29(26)18-10-2-1-3-11-18/h1-7,10-15H,8-9,16-17H2.
What are the key properties of 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione?
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 455.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 16535355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).