1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

C22H21N3O4S — CID 2932531

IUPAC1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCCOc1ccccc1N1C(=O)CC(Sc2nc(C)c3cc(OC)ccc3n2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-4-29-18-8-6-5-7-17(18)25-20(26)12-19(21(25)27)30-22-23-13(2)15-11-14(28-3)9-10-16(15)24-22/h5-11,19H,4,12H2,1-3H3
InChIKeyKDMKIXCQDDHJOM-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.77
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2932531) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2932531
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCCOc1ccccc1N1C(=O)CC(Sc2nc(C)c3cc(OC)ccc3n2)C1=O
InChIInChI=1S/C22H21N3O4S/c1-4-29-18-8-6-5-7-17(18)25-20(26)12-19(21(25)27)30-22-23-13(2)15-11-14(28-3)9-10-16(15)24-22/h5-11,19H,4,12H2,1-3H3
InChIKeyKDMKIXCQDDHJOM-UHFFFAOYSA-N
XLogP3.77
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2911530
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 1160949
1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2918451
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1167712
(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 1395428
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
3-(4-aminophenyl)sulfanyl-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 19059586

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2932531) is 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is CCOc1ccccc1N1C(=O)CC(Sc2nc(C)c3cc(OC)ccc3n2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is KDMKIXCQDDHJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-29-18-8-6-5-7-17(18)25-20(26)12-19(21(25)27)30-22-23-13(2)15-11-14(28-3)9-10-16(15)24-22/h5-11,19H,4,12H2,1-3H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 423.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2932531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).