3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione

C26H22N2O3S — CID 18894096

IUPAC3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1cccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)c1
InChIInChI=1S/C26H22N2O3S/c1-17-4-2-5-18(14-17)8-13-23(29)19-9-11-21(12-10-19)28-25(30)16-24(26(28)31)32-22-7-3-6-20(27)15-22/h2-15,24H,16,27H2,1H3/b13-8+
InChIKeyPSOXNDKDRGULLT-MDWZMJQESA-N
MW442.54 g/mol
LogP4.90
Rot. Bonds6

About 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione

3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 18894096) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
PubChem CID18894096
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1cccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)c1
InChIInChI=1S/C26H22N2O3S/c1-17-4-2-5-18(14-17)8-13-23(29)19-9-11-21(12-10-19)28-25(30)16-24(26(28)31)32-22-7-3-6-20(27)15-22/h2-15,24H,16,27H2,1H3/b13-8+
InChIKeyPSOXNDKDRGULLT-MDWZMJQESA-N
XLogP4.90
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894069
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894079
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
(3S)-1-(4-bromophenyl)-3-(3-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1224030
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
CID 19057450
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99129583
[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893997
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (CID 18894096) is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is Cc1cccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)c1.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is PSOXNDKDRGULLT-MDWZMJQESA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17-4-2-5-18(14-17)8-13-23(29)19-9-11-21(12-10-19)28-25(30)16-24(26(28)31)32-22-7-3-6-20(27)15-22/h2-15,24H,16,27H2,1H3/b13-8+.
What are the key properties of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 442.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 18894096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).