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

C20H27N3O5S — CID 155939700

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid
SMILESCC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccc4c3ccn4C)C[C@@H]12
InChIInChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-11-25(23,24)17-10-21(9-14(16)17)18(22)13-5-4-6-15-12(13)7-8-20(15)3;1-2(3)4/h4-8,14,16-17H,9-11H2,1-3H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1
InChIKeyCHVDIHDVZRVLHH-XAUMKULISA-N
MW421.52 g/mol
LogP1.07
Rot. Bonds2

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

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid (PubChem CID 155939700) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid
PubChem CID155939700
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid
SMILESCC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccc4c3ccn4C)C[C@@H]12
InChIInChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-11-25(23,24)17-10-21(9-14(16)17)18(22)13-5-4-6-15-12(13)7-8-20(15)3;1-2(3)4/h4-8,14,16-17H,9-11H2,1-3H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1
InChIKeyCHVDIHDVZRVLHH-XAUMKULISA-N
XLogP1.07
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid?
The IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid (CID 155939700) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid.
What is the SMILES notation for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid?
The canonical SMILES for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid is CC(=O)O.CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccc4c3ccn4C)C[C@@H]12.
What is the InChIKey of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid?
The InChIKey is CHVDIHDVZRVLHH-XAUMKULISA-N. The full InChI is InChI=1S/C18H23N3O3S.C2H4O2/c1-19(2)16-11-25(23,24)17-10-21(9-14(16)17)18(22)13-5-4-6-15-12(13)7-8-20(15)3;1-2(3)4/h4-8,14,16-17H,9-11H2,1-3H3;1H3,(H,3,4)/t14-,16+,17-;/m0./s1.
What are the key properties of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid?
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid has a molecular weight of 421.52 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(1-methylindol-4-yl)methanone;acetic acid is sourced from PubChem (CID 155939700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).