5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione

C18H19NO6S2 — CID 141237104

IUPAC5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cscc3C2=O)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-4-25-15-6-5-11(7-16(15)24-2)14(10-27(3,22)23)19-17(20)12-8-26-9-13(12)18(19)21/h5-9,14H,4,10H2,1-3H3
InChIKeyNDDZGTOBNIXDBX-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.54
Rot. Bonds7

About 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione

5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 141237104) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
PubChem CID141237104
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cscc3C2=O)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-4-25-15-6-5-11(7-16(15)24-2)14(10-27(3,22)23)19-17(20)12-8-26-9-13(12)18(19)21/h5-9,14H,4,10H2,1-3H3
InChIKeyNDDZGTOBNIXDBX-UHFFFAOYSA-N
XLogP2.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 156754226
2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 18758314
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione (CID 141237104) is 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione is CCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cscc3C2=O)cc1OC.
What is the InChIKey of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is NDDZGTOBNIXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-4-25-15-6-5-11(7-16(15)24-2)14(10-27(3,22)23)19-17(20)12-8-26-9-13(12)18(19)21/h5-9,14H,4,10H2,1-3H3.
What are the key properties of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 409.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 141237104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).