ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C21H24N2O3S2 — CID 176713528

IUPACethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCC.Cc1ccc(OCc2scc3c2CN(C2CCC(=O)NC2=O)C3=S)cc1
InChIInChI=1S/C19H18N2O3S2.C2H6/c1-11-2-4-12(5-3-11)24-9-16-13-8-21(19(25)14(13)10-26-16)15-6-7-17(22)20-18(15)23;1-2/h2-5,10,15H,6-9H2,1H3,(H,20,22,23);1-2H3
InChIKeyWUSHQFJLHKFOSC-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.96
Rot. Bonds4

About ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 176713528) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID176713528
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Nameethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCC.Cc1ccc(OCc2scc3c2CN(C2CCC(=O)NC2=O)C3=S)cc1
InChIInChI=1S/C19H18N2O3S2.C2H6/c1-11-2-4-12(5-3-11)24-9-16-13-8-21(19(25)14(13)10-26-16)15-6-7-17(22)20-18(15)23;1-2/h2-5,10,15H,6-9H2,1H3,(H,20,22,23);1-2H3
InChIKeyWUSHQFJLHKFOSC-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
CID 166681484
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
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
3-(3-methyl-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 156817498
(3S)-3-[3-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 149240574
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867
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
ethane;3-[7-(1-methylpiperidin-4-yl)-3-sulfanylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176713512
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 ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 176713528) is ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is CC.Cc1ccc(OCc2scc3c2CN(C2CCC(=O)NC2=O)C3=S)cc1.
What is the InChIKey of ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is WUSHQFJLHKFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2.C2H6/c1-11-2-4-12(5-3-11)24-9-16-13-8-21(19(25)14(13)10-26-16)15-6-7-17(22)20-18(15)23;1-2/h2-5,10,15H,6-9H2,1H3,(H,20,22,23);1-2H3.
What are the key properties of ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 416.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 176713528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).