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

C27H25N3O3S — CID 18894079

IUPAC3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-29(2)21-11-6-18(7-12-21)8-15-24(31)19-9-13-22(14-10-19)30-26(32)17-25(27(30)33)34-23-5-3-4-20(28)16-23/h3-16,25H,17,28H2,1-2H3/b15-8+
InChIKeyAWQMJGGEZGAFAM-OVCLIPMQSA-N
MW471.58 g/mol
LogP4.66
Rot. Bonds7

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

3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 18894079) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
PubChem CID18894079
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-29(2)21-11-6-18(7-12-21)8-15-24(31)19-9-13-22(14-10-19)30-26(32)17-25(27(30)33)34-23-5-3-4-20(28)16-23/h3-16,25H,17,28H2,1-2H3/b15-8+
InChIKeyAWQMJGGEZGAFAM-OVCLIPMQSA-N
XLogP4.66
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894096
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894069
(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
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
CID 19057450
4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 132773609
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
(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
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidothioate
CID 26451407
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (CID 18894079) is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is CN(C)c1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4cccc(N)c4)C3=O)cc2)cc1.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is AWQMJGGEZGAFAM-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-29(2)21-11-6-18(7-12-21)8-15-24(31)19-9-13-22(14-10-19)30-26(32)17-25(27(30)33)34-23-5-3-4-20(28)16-23/h3-16,25H,17,28H2,1-2H3/b15-8+.
What are the key properties of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 471.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 18894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).