(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C21H19N3O3S — CID 1212723

IUPAC(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)c4ccc(C)cc4n3)C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-4-9-16-13(2)22-21(23-17(16)10-12)28-18-11-19(25)24(20(18)26)14-5-7-15(27-3)8-6-14/h4-10,18H,11H2,1-3H3/t18-/m0/s1
InChIKeyQLPWBUNPROWPKR-SFHVURJKSA-N
MW393.47 g/mol
LogP3.68
Rot. Bonds4

About (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 1212723) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID1212723
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)c4ccc(C)cc4n3)C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-4-9-16-13(2)22-21(23-17(16)10-12)28-18-11-19(25)24(20(18)26)14-5-7-15(27-3)8-6-14/h4-10,18H,11H2,1-3H3/t18-/m0/s1
InChIKeyQLPWBUNPROWPKR-SFHVURJKSA-N
XLogP3.68
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.68
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

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-naphthalen-1-ylpyrrolidine-2,5-dione
CID 1160949
1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2932531
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
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione
CID 3251908
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2984619
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 1212723) is (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Sc3nc(C)c4ccc(C)cc4n3)C2=O)cc1.
What is the InChIKey of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QLPWBUNPROWPKR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-4-9-16-13(2)22-21(23-17(16)10-12)28-18-11-19(25)24(20(18)26)14-5-7-15(27-3)8-6-14/h4-10,18H,11H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 393.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1212723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).