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

C18H20N2O6S2 — CID 137355635

IUPAC3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3scc(N)c3C2=O)ccc1OC
InChIInChI=1S/C18H20N2O6S2/c1-4-26-14-7-10(5-6-13(14)25-2)12(9-28(3,23)24)20-17(21)15-11(19)8-27-16(15)18(20)22/h5-8,12H,4,9,19H2,1-3H3/t12-/m1/s1
InChIKeyCYSBHXBDEZNAOW-GFCCVEGCSA-N
MW424.50 g/mol
LogP2.12
Rot. Bonds7

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

3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 137355635) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
PubChem CID137355635
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3scc(N)c3C2=O)ccc1OC
InChIInChI=1S/C18H20N2O6S2/c1-4-26-14-7-10(5-6-13(14)25-2)12(9-28(3,23)24)20-17(21)15-11(19)8-27-16(15)18(20)22/h5-8,12H,4,9,19H2,1-3H3/t12-/m1/s1
InChIKeyCYSBHXBDEZNAOW-GFCCVEGCSA-N
XLogP2.12
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.12
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

2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
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
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
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
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione
CID 141040910
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione (CID 137355635) is 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3scc(N)c3C2=O)ccc1OC.
What is the InChIKey of 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is CYSBHXBDEZNAOW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-4-26-14-7-10(5-6-13(14)25-2)12(9-28(3,23)24)20-17(21)15-11(19)8-27-16(15)18(20)22/h5-8,12H,4,9,19H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione?
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 424.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 137355635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).