(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione

C24H19N3O2S — CID 1160949

IUPAC(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
SMILESCc1ccc2c(C)nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc2c1
InChIInChI=1S/C24H19N3O2S/c1-14-10-11-17-15(2)25-24(26-19(17)12-14)30-21-13-22(28)27(23(21)29)20-9-5-7-16-6-3-4-8-18(16)20/h3-12,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyHBYQIRCVSHPTPS-NRFANRHFSA-N
MW413.50 g/mol
LogP4.82
Rot. Bonds3

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

(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione (PubChem CID 1160949) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
PubChem CID1160949
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
SMILESCc1ccc2c(C)nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc2c1
InChIInChI=1S/C24H19N3O2S/c1-14-10-11-17-15(2)25-24(26-19(17)12-14)30-21-13-22(28)27(23(21)29)20-9-5-7-16-6-3-4-8-18(16)20/h3-12,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyHBYQIRCVSHPTPS-NRFANRHFSA-N
XLogP4.82
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.82
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

(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
1-(2-ethoxyphenyl)-3-(6-methoxy-4-methylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2932531
1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2911530
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3R)-1-(3-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 704103
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 21235101
3-(methoxyamino)-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 139710361
2-(4,7-dimethylquinazolin-2-yl)sulfanylacetamide
CID 25249525
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
CID 1153633
(3R)-3-anilino-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 98524929

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione (CID 1160949) is (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione is Cc1ccc2c(C)nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc2c1.
What is the InChIKey of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione?
The InChIKey is HBYQIRCVSHPTPS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-14-10-11-17-15(2)25-24(26-19(17)12-14)30-21-13-22(28)27(23(21)29)20-9-5-7-16-6-3-4-8-18(16)20/h3-12,21H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione?
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 1160949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).