3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione

C20H22N2O6S2 — CID 156754226

IUPAC3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1cc([C@@H](CS(=O)(=O)C2CC2)N2C(=O)c3csc(N)c3C2=O)ccc1OC
InChIInChI=1S/C20H22N2O6S2/c1-3-28-16-8-11(4-7-15(16)27-2)14(10-30(25,26)12-5-6-12)22-19(23)13-9-29-18(21)17(13)20(22)24/h4,7-9,12,14H,3,5-6,10,21H2,1-2H3/t14-/m1/s1
InChIKeyFPLUEUYIXRBCFH-CQSZACIVSA-N
MW450.54 g/mol
LogP2.65
Rot. Bonds8

About 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione

3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 156754226) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
PubChem CID156754226
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Name3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCCOc1cc([C@@H](CS(=O)(=O)C2CC2)N2C(=O)c3csc(N)c3C2=O)ccc1OC
InChIInChI=1S/C20H22N2O6S2/c1-3-28-16-8-11(4-7-15(16)27-2)14(10-30(25,26)12-5-6-12)22-19(23)13-9-29-18(21)17(13)20(22)24/h4,7-9,12,14H,3,5-6,10,21H2,1-2H3/t14-/m1/s1
InChIKeyFPLUEUYIXRBCFH-CQSZACIVSA-N
XLogP2.65
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
CID 137355586
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 141237104
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 137355462
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione (CID 156754226) is 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione is CCOc1cc([C@@H](CS(=O)(=O)C2CC2)N2C(=O)c3csc(N)c3C2=O)ccc1OC.
What is the InChIKey of 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is FPLUEUYIXRBCFH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-3-28-16-8-11(4-7-15(16)27-2)14(10-30(25,26)12-5-6-12)22-19(23)13-9-29-18(21)17(13)20(22)24/h4,7-9,12,14H,3,5-6,10,21H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione?
3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 450.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 156754226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).