1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid

C20H27N3O5S — CID 163333823

IUPAC1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
SMILESCC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]12
InChIInChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-12-25(23,24)17-10-21(9-14(16)17)18(22)11-20-8-7-13-5-3-4-6-15(13)20;1-2(3)4/h3-8,14,16-17H,9-12H2,1-2H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1
InChIKeyDXTMRGJLSJOVAG-XAUMKULISA-N
MW421.52 g/mol
LogP0.92
Rot. Bonds3

About 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid

1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid (PubChem CID 163333823) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid.

Molecular Properties

Compound Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
PubChem CID163333823
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
SMILESCC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]12
InChIInChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-12-25(23,24)17-10-21(9-14(16)17)18(22)11-20-8-7-13-5-3-4-6-15(13)20;1-2(3)4/h3-8,14,16-17H,9-12H2,1-2H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1
InChIKeyDXTMRGJLSJOVAG-XAUMKULISA-N
XLogP0.92
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(2,5-dimethylphenyl)ethanone;acetic acid
CID 155940812
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(3-methoxyphenyl)ethanone
CID 155503193
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone
CID 172667388
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 74249344
2-indol-1-yl-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
CID 124848062
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 154820103
2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
2-indol-1-yl-1-[(2R)-2-phenylmorpholin-4-yl]ethanone
CID 39315127
2-indol-1-yl-1-thiomorpholin-4-ylethanone
CID 87040837
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]acetamide
CID 86822734

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid?
The IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid (CID 163333823) is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid.
What is the SMILES notation for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid?
The canonical SMILES for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid is CC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]12.
What is the InChIKey of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid?
The InChIKey is DXTMRGJLSJOVAG-XAUMKULISA-N. The full InChI is InChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-12-25(23,24)17-10-21(9-14(16)17)18(22)11-20-8-7-13-5-3-4-6-15(13)20;1-2(3)4/h3-8,14,16-17H,9-12H2,1-2H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1.
What are the key properties of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid?
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid has a molecular weight of 421.52 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid is sourced from PubChem (CID 163333823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).