3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione

C17H16N2O6S2 — CID 137355462

IUPAC3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCS(=O)(=O)C[C@H](c1ccc2c(c1)OCCO2)N1C(=O)c2csc(N)c2C1=O
InChIInChI=1S/C17H16N2O6S2/c1-27(22,23)8-11(9-2-3-12-13(6-9)25-5-4-24-12)19-16(20)10-7-26-15(18)14(10)17(19)21/h2-3,6-7,11H,4-5,8,18H2,1H3/t11-/m1/s1
InChIKeyBQYBEFJETWLHBZ-LLVKDONJSA-N
MW408.46 g/mol
LogP1.48
Rot. Bonds4

About 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione

3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 137355462) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
PubChem CID137355462
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
SMILESCS(=O)(=O)C[C@H](c1ccc2c(c1)OCCO2)N1C(=O)c2csc(N)c2C1=O
InChIInChI=1S/C17H16N2O6S2/c1-27(22,23)8-11(9-2-3-12-13(6-9)25-5-4-24-12)19-16(20)10-7-26-15(18)14(10)17(19)21/h2-3,6-7,11H,4-5,8,18H2,1H3/t11-/m1/s1
InChIKeyBQYBEFJETWLHBZ-LLVKDONJSA-N
XLogP1.48
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione (CID 137355462) is 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione is CS(=O)(=O)C[C@H](c1ccc2c(c1)OCCO2)N1C(=O)c2csc(N)c2C1=O.
What is the InChIKey of 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is BQYBEFJETWLHBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-27(22,23)8-11(9-2-3-12-13(6-9)25-5-4-24-12)19-16(20)10-7-26-15(18)14(10)17(19)21/h2-3,6-7,11H,4-5,8,18H2,1H3/t11-/m1/s1.
What are the key properties of 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione?
3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 408.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 137355462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).