7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid

C12H14N2O4S — CID 90911127

IUPAC7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
SMILESNc1sc2c(c1C(=O)O)C1CN(C(=O)O)CC1CC2
InChIInChI=1S/C12H14N2O4S/c13-10-9(11(15)16)8-6-4-14(12(17)18)3-5(6)1-2-7(8)19-10/h5-6H,1-4,13H2,(H,15,16)(H,17,18)
InChIKeyRWCFYSDQQRWDTB-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.67
Rot. Bonds1

About 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid

7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid (PubChem CID 90911127) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid.

Molecular Properties

Compound Name7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
PubChem CID90911127
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
SMILESNc1sc2c(c1C(=O)O)C1CN(C(=O)O)CC1CC2
InChIInChI=1S/C12H14N2O4S/c13-10-9(11(15)16)8-6-4-14(12(17)18)3-5(6)1-2-7(8)19-10/h5-6H,1-4,13H2,(H,15,16)(H,17,18)
InChIKeyRWCFYSDQQRWDTB-UHFFFAOYSA-N
XLogP1.67
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The IUPAC name of 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid (CID 90911127) is 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid.
What is the SMILES notation for 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The canonical SMILES for 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid is Nc1sc2c(c1C(=O)O)C1CN(C(=O)O)CC1CC2.
What is the InChIKey of 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The InChIKey is RWCFYSDQQRWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-10-9(11(15)16)8-6-4-14(12(17)18)3-5(6)1-2-7(8)19-10/h5-6H,1-4,13H2,(H,15,16)(H,17,18).
What are the key properties of 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid is sourced from PubChem (CID 90911127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).