1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

C22H21N3O3S — CID 2911530

IUPAC1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3nc(C)c4cc(C)c(C)cc4n3)C2=O)c1
InChIInChI=1S/C22H21N3O3S/c1-12-8-17-14(3)23-22(24-18(17)9-13(12)2)29-19-11-20(26)25(21(19)27)15-6-5-7-16(10-15)28-4/h5-10,19H,11H2,1-4H3
InChIKeyZAQRQHFRNZTEIR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.99
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2911530) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2911530
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3nc(C)c4cc(C)c(C)cc4n3)C2=O)c1
InChIInChI=1S/C22H21N3O3S/c1-12-8-17-14(3)23-22(24-18(17)9-13(12)2)29-19-11-20(26)25(21(19)27)15-6-5-7-16(10-15)28-4/h5-10,19H,11H2,1-4H3
InChIKeyZAQRQHFRNZTEIR-UHFFFAOYSA-N
XLogP3.99
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.99
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

(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
1-(3-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3135980
1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2932531
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 1160949
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
(3R)-1-(3-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 704103
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192
1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione
CID 3251908
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1167712

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2911530) is 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is COc1cccc(N2C(=O)CC(Sc3nc(C)c4cc(C)c(C)cc4n3)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is ZAQRQHFRNZTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-8-17-14(3)23-22(24-18(17)9-13(12)2)29-19-11-20(26)25(21(19)27)15-6-5-7-16(10-15)28-4/h5-10,19H,11H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 407.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2911530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).