3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C23H23N3O5S — CID 161257021

IUPAC3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCN(C)c1ccc(C(=O)C(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-25(2)14-5-3-13(4-6-14)21(29)18(27)8-9-19-15-11-26(23(31)16(15)12-32-19)17-7-10-20(28)24-22(17)30/h3-6,12,17H,7-11H2,1-2H3,(H,24,28,30)
InChIKeyLGCHTMUWBSZBPW-UHFFFAOYSA-N
MW453.52 g/mol
LogP1.96
Rot. Bonds7

About 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 161257021) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID161257021
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCN(C)c1ccc(C(=O)C(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-25(2)14-5-3-13(4-6-14)21(29)18(27)8-9-19-15-11-26(23(31)16(15)12-32-19)17-7-10-20(28)24-22(17)30/h3-6,12,17H,7-11H2,1-2H3,(H,24,28,30)
InChIKeyLGCHTMUWBSZBPW-UHFFFAOYSA-N
XLogP1.96
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-N-[2-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]ethyl]-2-oxoacetamide;3-[3-[4-[4-(1-methylcyclopropyl)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 162056899
3-[3-[3-(4-methylthiadiazol-5-yl)-3-oxopropyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 158559504
3-[3-[5-(2,6-dichlorophenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167632308
3-[6-oxo-3-[3-oxo-3-(1,3-thiazol-2-yl)propyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 162185878
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-(4-hydroxyphenyl)-2-oxoacetamide
CID 155316294
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
2-(4-chlorophenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 155316321
3-[3-[(4-methylphenoxy)methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 163269119
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
4-(dimethylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262438
1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316217
methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
CID 155316197

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 161257021) is 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is CN(C)c1ccc(C(=O)C(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is LGCHTMUWBSZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-25(2)14-5-3-13(4-6-14)21(29)18(27)8-9-19-15-11-26(23(31)16(15)12-32-19)17-7-10-20(28)24-22(17)30/h3-6,12,17H,7-11H2,1-2H3,(H,24,28,30).
What are the key properties of 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 453.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 161257021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).