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

C18H18N2O8S2 — CID 141237097

IUPAC5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3csc([N+](=O)[O-])c3C2=O)cc1OC
InChIInChI=1S/C18H18N2O8S2/c1-4-28-13-6-5-10(7-14(13)27-2)12(9-30(3,25)26)19-16(21)11-8-29-18(20(23)24)15(11)17(19)22/h5-8,12H,4,9H2,1-3H3
InChIKeyULEYDXNMDBQMHP-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.45
Rot. Bonds8

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

5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione (PubChem CID 141237097) has the molecular formula C18H18N2O8S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
PubChem CID141237097
Molecular FormulaC18H18N2O8S2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Name5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3csc([N+](=O)[O-])c3C2=O)cc1OC
InChIInChI=1S/C18H18N2O8S2/c1-4-28-13-6-5-10(7-14(13)27-2)12(9-30(3,25)26)19-16(21)11-8-29-18(20(23)24)15(11)17(19)22/h5-8,12H,4,9H2,1-3H3
InChIKeyULEYDXNMDBQMHP-UHFFFAOYSA-N
XLogP2.45
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 141237104
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-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 156754226
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
CID 67975913
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
CID 137355586
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione (CID 141237097) is 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione is CCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3csc([N+](=O)[O-])c3C2=O)cc1OC.
What is the InChIKey of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is ULEYDXNMDBQMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S2/c1-4-28-13-6-5-10(7-14(13)27-2)12(9-30(3,25)26)19-16(21)11-8-29-18(20(23)24)15(11)17(19)22/h5-8,12H,4,9H2,1-3H3.
What are the key properties of 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione?
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 454.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 141237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).