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

C20H30N2O5S — CID 155940812

IUPAC1-[(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
SMILESCC(=O)O.Cc1ccc(C)c(CC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)c1
InChIInChI=1S/C18H26N2O3S.C2H4O2/c1-12-5-6-13(2)14(7-12)8-18(21)20-9-15-16(19(3)4)11-24(22,23)17(15)10-20;1-2(3)4/h5-7,15-17H,8-11H2,1-4H3;1H3,(H,3,4)/t15-,16+,17-;/m0./s1
InChIKeyIOTRWJXVZQAXQQ-VNMUXGFYSA-N
MW410.54 g/mol
LogP1.12
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-(2,5-dimethylphenyl)ethanone;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-(2,5-dimethylphenyl)ethanone;acetic acid (PubChem CID 155940812) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 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-(2,5-dimethylphenyl)ethanone;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-(2,5-dimethylphenyl)ethanone;acetic acid
PubChem CID155940812
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name1-[(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
SMILESCC(=O)O.Cc1ccc(C)c(CC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)c1
InChIInChI=1S/C18H26N2O3S.C2H4O2/c1-12-5-6-13(2)14(7-12)8-18(21)20-9-15-16(19(3)4)11-24(22,23)17(15)10-20;1-2(3)4/h5-7,15-17H,8-11H2,1-4H3;1H3,(H,3,4)/t15-,16+,17-;/m0./s1
InChIKeyIOTRWJXVZQAXQQ-VNMUXGFYSA-N
XLogP1.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(2,5-dimethylphenyl)ethanone;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-(2,5-dimethylphenyl)ethanone;acetic acid (CID 155940812) is 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.
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-(2,5-dimethylphenyl)ethanone;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-(2,5-dimethylphenyl)ethanone;acetic acid is CC(=O)O.Cc1ccc(C)c(CC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)c1.
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-(2,5-dimethylphenyl)ethanone;acetic acid?
The InChIKey is IOTRWJXVZQAXQQ-VNMUXGFYSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2H4O2/c1-12-5-6-13(2)14(7-12)8-18(21)20-9-15-16(19(3)4)11-24(22,23)17(15)10-20;1-2(3)4/h5-7,15-17H,8-11H2,1-4H3;1H3,(H,3,4)/t15-,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-(2,5-dimethylphenyl)ethanone;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-(2,5-dimethylphenyl)ethanone;acetic acid has a molecular weight of 410.54 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dimethylphenyl)ethanone;acetic acid is sourced from PubChem (CID 155940812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).