3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione

C19H19N3O2S — CID 662424

IUPAC3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccccc3)C2=O)nc2c1CCCC2
InChIInChI=1S/C19H19N3O2S/c1-12-14-9-5-6-10-15(14)21-19(20-12)25-16-11-17(23)22(18(16)24)13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9-11H2,1H3
InChIKeyQHVVPUWYGPDYLV-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.09
Rot. Bonds3

About 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione

3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 662424) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID662424
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccccc3)C2=O)nc2c1CCCC2
InChIInChI=1S/C19H19N3O2S/c1-12-14-9-5-6-10-15(14)21-19(20-12)25-16-11-17(23)22(18(16)24)13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9-11H2,1H3
InChIKeyQHVVPUWYGPDYLV-UHFFFAOYSA-N
XLogP3.09
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2889774
1-(4-Methylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2891234
3-(4-Methyl-pyrimidin-2-ylsulfanyl)-1-m-tolyl-pyrrolidine-2,5-dione
CID 2920441
1-(4-Isopropyl-phenyl)-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2931560
1-(3,4-Dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3550987
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402
2-(2-Ethyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 652846
2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 722455
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)propanamide
CID 851328
N,N-Dimethyl-2-(2-phenyl-5,6,7,8-tetrahydro-quinazolin-4-ylsulfanyl)-acetamide
CID 1083053
1-{[(4-Phenyl-5,6,7,8-tetrahydro-2-quinazolinyl)thio]acetyl}-4-piperidinecarboxamide
CID 1088072

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 662424) is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is Cc1nc(SC2CC(=O)N(c3ccccc3)C2=O)nc2c1CCCC2.
What is the InChIKey of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is QHVVPUWYGPDYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-14-9-5-6-10-15(14)21-19(20-12)25-16-11-17(23)22(18(16)24)13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9-11H2,1H3.
What are the key properties of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 353.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 662424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).