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

C21H25N3O7S2 — CID 137355586

IUPACN-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
SMILESCCOc1cc([C@@H](CS(=O)(=O)N(C)C)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H25N3O7S2/c1-6-31-17-9-13(7-8-16(17)30-5)15(11-33(28,29)23(3)4)24-20(26)14-10-32-19(22-12(2)25)18(14)21(24)27/h7-10,15H,6,11H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyHVXKIHQUPBEPJC-OAHLLOKOSA-N
MW495.58 g/mol
LogP2.34
Rot. Bonds9

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

N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide (PubChem CID 137355586) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
PubChem CID137355586
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC NameN-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
SMILESCCOc1cc([C@@H](CS(=O)(=O)N(C)C)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H25N3O7S2/c1-6-31-17-9-13(7-8-16(17)30-5)15(11-33(28,29)23(3)4)24-20(26)14-10-32-19(22-12(2)25)18(14)21(24)27/h7-10,15H,6,11H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyHVXKIHQUPBEPJC-OAHLLOKOSA-N
XLogP2.34
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.34
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

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
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
3-amino-5-[(1S)-2-cyclopropylsulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 156754226
3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate
CID 146459123
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
CID 175425739
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide?
The IUPAC name of N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide (CID 137355586) is N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide.
What is the SMILES notation for N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide?
The canonical SMILES for N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide is CCOc1cc([C@@H](CS(=O)(=O)N(C)C)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide?
The InChIKey is HVXKIHQUPBEPJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-6-31-17-9-13(7-8-16(17)30-5)15(11-33(28,29)23(3)4)24-20(26)14-10-32-19(22-12(2)25)18(14)21(24)27/h7-10,15H,6,11H2,1-5H3,(H,22,25)/t15-/m1/s1.
What are the key properties of N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide?
N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide is sourced from PubChem (CID 137355586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).