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

C20H21N3O2S — CID 662993

IUPAC1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1
InChIInChI=1S/C20H21N3O2S/c1-12-6-5-7-14(10-12)23-18(24)11-17(19(23)25)26-20-21-13(2)15-8-3-4-9-16(15)22-20/h5-7,10,17H,3-4,8-9,11H2,1-2H3
InChIKeyXZFREYGDERKRBO-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.40
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 662993) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID662993
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1
InChIInChI=1S/C20H21N3O2S/c1-12-6-5-7-14(10-12)23-18(24)11-17(19(23)25)26-20-21-13(2)15-8-3-4-9-16(15)22-20/h5-7,10,17H,3-4,8-9,11H2,1-2H3
InChIKeyXZFREYGDERKRBO-UHFFFAOYSA-N
XLogP3.40
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.40
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-(2-pyrimidinylthio)pyrrolidine-2,5-dione
CID 2932026
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
3-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 662424
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 2914369
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 662993) is 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is XZFREYGDERKRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-6-5-7-14(10-12)23-18(24)11-17(19(23)25)26-20-21-13(2)15-8-3-4-9-16(15)22-20/h5-7,10,17H,3-4,8-9,11H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 367.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).