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

C15H23N3O6S — CID 155939930

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid
SMILESCC(=O)O.Cc1ocnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C13H19N3O4S.C2H4O2/c1-8-12(14-7-20-8)13(17)16-4-9-10(15(2)3)6-21(18,19)11(9)5-16;1-2(3)4/h7,9-11H,4-6H2,1-3H3;1H3,(H,3,4)/t9-,10+,11-;/m0./s1
InChIKeySPADMIWNYZMYHL-MRDWIYSCSA-N
MW373.43 g/mol
LogP-0.13
Rot. Bonds2

About [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid (PubChem CID 155939930) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 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]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid
PubChem CID155939930
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid
SMILESCC(=O)O.Cc1ocnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C13H19N3O4S.C2H4O2/c1-8-12(14-7-20-8)13(17)16-4-9-10(15(2)3)6-21(18,19)11(9)5-16;1-2(3)4/h7,9-11H,4-6H2,1-3H3;1H3,(H,3,4)/t9-,10+,11-;/m0./s1
InChIKeySPADMIWNYZMYHL-MRDWIYSCSA-N
XLogP-0.13
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 154819375
[(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
[(3R,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 155505953
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
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid
CID 154921194
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-quinolin-2-ylmethanone
CID 154819992
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(6-chloroquinolin-5-yl)methanone
CID 155510012
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
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
[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 166615852
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

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]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid (CID 155939930) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid is CC(=O)O.Cc1ocnc1C(=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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid?
The InChIKey is SPADMIWNYZMYHL-MRDWIYSCSA-N. The full InChI is InChI=1S/C13H19N3O4S.C2H4O2/c1-8-12(14-7-20-8)13(17)16-4-9-10(15(2)3)6-21(18,19)11(9)5-16;1-2(3)4/h7,9-11H,4-6H2,1-3H3;1H3,(H,3,4)/t9-,10+,11-;/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]-(5-methyl-1,3-oxazol-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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid has a molecular weight of 373.43 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid is sourced from PubChem (CID 155939930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).