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

C14H22N4O5S2 — CID 163333850

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid
SMILESCC(=O)O.Cc1nsnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C12H18N4O3S2.C2H4O2/c1-7-11(14-20-13-7)12(17)16-4-8-9(15(2)3)6-21(18,19)10(8)5-16;1-2(3)4/h8-10H,4-6H2,1-3H3;1H3,(H,3,4)/t8-,9+,10-;/m0./s1
InChIKeyXCQWCDMETQNTTJ-JYNKJOSWSA-N
MW390.49 g/mol
LogP-0.26
Rot. Bonds2

About [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid (PubChem CID 163333850) has the molecular formula C14H22N4O5S2 and a molecular weight of 390.49 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]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid
PubChem CID163333850
Molecular FormulaC14H22N4O5S2
Molecular Weight390.49 g/mol
Exact Mass390.10
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid
SMILESCC(=O)O.Cc1nsnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C12H18N4O3S2.C2H4O2/c1-7-11(14-20-13-7)12(17)16-4-8-9(15(2)3)6-21(18,19)10(8)5-16;1-2(3)4/h8-10H,4-6H2,1-3H3;1H3,(H,3,4)/t8-,9+,10-;/m0./s1
InChIKeyXCQWCDMETQNTTJ-JYNKJOSWSA-N
XLogP-0.26
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid (CID 163333850) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid is CC(=O)O.Cc1nsnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1.
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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid?
The InChIKey is XCQWCDMETQNTTJ-JYNKJOSWSA-N. The full InChI is InChI=1S/C12H18N4O3S2.C2H4O2/c1-7-11(14-20-13-7)12(17)16-4-8-9(15(2)3)6-21(18,19)10(8)5-16;1-2(3)4/h8-10H,4-6H2,1-3H3;1H3,(H,3,4)/t8-,9+,10-;/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]-(4-methyl-1,2,5-thiadiazol-3-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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid has a molecular weight of 390.49 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone;acetic acid is sourced from PubChem (CID 163333850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).