1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C22H22N2O4S — CID 167478982

IUPAC1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESC=C(C)c1ccc(OCc2scc3c2CN(C2CCC(=O)N(C)C2=O)C3=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-13(2)14-4-6-15(7-5-14)28-11-19-16-10-24(21(26)17(16)12-29-19)18-8-9-20(25)23(3)22(18)27/h4-7,12,18H,1,8-11H2,2-3H3
InChIKeyWJLZQZODMWDMKG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.46
Rot. Bonds5

About 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 167478982) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID167478982
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESC=C(C)c1ccc(OCc2scc3c2CN(C2CCC(=O)N(C)C2=O)C3=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-13(2)14-4-6-15(7-5-14)28-11-19-16-10-24(21(26)17(16)12-29-19)18-8-9-20(25)23(3)22(18)27/h4-7,12,18H,1,8-11H2,2-3H3
InChIKeyWJLZQZODMWDMKG-UHFFFAOYSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.46
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

3-[3-[(4-methylphenoxy)methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 163269119
3-[(4-tert-butylphenoxy)methyl]-5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-4H-thieno[3,4-c]pyrrol-6-one;molecular hydrogen
CID 163855419
4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
CID 166681484
3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 130441968
ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 176713528
methyl 2-[3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-2,6-dioxopiperidin-1-yl]acetate
CID 66751820
3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 146566602
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
3-[3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-2,6-dioxopiperidin-1-yl]-2-methoxypropanal
CID 87135223
1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170278341
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 167478982) is 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is C=C(C)c1ccc(OCc2scc3c2CN(C2CCC(=O)N(C)C2=O)C3=O)cc1.
What is the InChIKey of 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is WJLZQZODMWDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13(2)14-4-6-15(7-5-14)28-11-19-16-10-24(21(26)17(16)12-29-19)18-8-9-20(25)23(3)22(18)27/h4-7,12,18H,1,8-11H2,2-3H3.
What are the key properties of 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 410.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 167478982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).