4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde

C20H18N2O5S — CID 166681484

IUPAC4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2scc3c2CN(C2CCCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C20H18N2O5S/c23-9-12-4-6-13(7-5-12)27-10-17-14-8-22(20(26)15(14)11-28-17)16-2-1-3-18(24)21-19(16)25/h4-7,9,11,16H,1-3,8,10H2,(H,21,24,25)
InChIKeyUPRUAVIZTVIZOR-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.29
Rot. Bonds5

About 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde

4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde (PubChem CID 166681484) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
PubChem CID166681484
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2scc3c2CN(C2CCCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C20H18N2O5S/c23-9-12-4-6-13(7-5-12)27-10-17-14-8-22(20(26)15(14)11-28-17)16-2-1-3-18(24)21-19(16)25/h4-7,9,11,16H,1-3,8,10H2,(H,21,24,25)
InChIKeyUPRUAVIZTVIZOR-UHFFFAOYSA-N
XLogP2.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
ethane;3-[3-[(4-methylphenoxy)methyl]-6-sulfanylidene-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 176713528
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608405
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
3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
(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
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
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867
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
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[3-[5-(2,6-dichlorophenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167632308

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde (CID 166681484) is 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2scc3c2CN(C2CCCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde?
The InChIKey is UPRUAVIZTVIZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-9-12-4-6-13(7-5-12)27-10-17-14-8-22(20(26)15(14)11-28-17)16-2-1-3-18(24)21-19(16)25/h4-7,9,11,16H,1-3,8,10H2,(H,21,24,25).
What are the key properties of 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde?
4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde has a molecular weight of 398.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 166681484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).