N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide

C20H26N2O5S2 — CID 175425739

IUPACN-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3csc(NC(C)=O)c3C2)ccc1OC
InChIInChI=1S/C20H26N2O5S2/c1-5-27-19-8-14(6-7-18(19)26-3)17(12-29(4,24)25)22-9-15-11-28-20(16(15)10-22)21-13(2)23/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,21,23)/t17-/m1/s1
InChIKeyMIFOUSQVMLLGDK-QGZVFWFLSA-N
MW438.57 g/mol
LogP3.22
Rot. Bonds8

About N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide

N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide (PubChem CID 175425739) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
PubChem CID175425739
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3csc(NC(C)=O)c3C2)ccc1OC
InChIInChI=1S/C20H26N2O5S2/c1-5-27-19-8-14(6-7-18(19)26-3)17(12-29(4,24)25)22-9-15-11-28-20(16(15)10-22)21-13(2)23/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,21,23)/t17-/m1/s1
InChIKeyMIFOUSQVMLLGDK-QGZVFWFLSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
CID 137355586
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
CID 146333384
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-[5-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(dimethylsulfamoyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide;N-[5-[(1R)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide;N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]acetamide;N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide
CID 158577947
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651
N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
CID 161402242
N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide
CID 22177163
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate
CID 175030309

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide?
The IUPAC name of N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide (CID 175425739) is N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide.
What is the SMILES notation for N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide?
The canonical SMILES for N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3csc(NC(C)=O)c3C2)ccc1OC.
What is the InChIKey of N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide?
The InChIKey is MIFOUSQVMLLGDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-5-27-19-8-14(6-7-18(19)26-3)17(12-29(4,24)25)22-9-15-11-28-20(16(15)10-22)21-13(2)23/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,21,23)/t17-/m1/s1.
What are the key properties of N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide?
N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide is sourced from PubChem (CID 175425739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).