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

C12H13NO4S — CID 91035070

IUPAC1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
SMILESO=C(O)c1csc2c1C1CN(C(=O)O)CC1CC2
InChIInChI=1S/C12H13NO4S/c14-11(15)8-5-18-9-2-1-6-3-13(12(16)17)4-7(6)10(8)9/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyMEVZHYQRVZMXIE-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.09
Rot. Bonds1

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

1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid (PubChem CID 91035070) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid.

Molecular Properties

Compound Name1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
PubChem CID91035070
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid
SMILESO=C(O)c1csc2c1C1CN(C(=O)O)CC1CC2
InChIInChI=1S/C12H13NO4S/c14-11(15)8-5-18-9-2-1-6-3-13(12(16)17)4-7(6)10(8)9/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyMEVZHYQRVZMXIE-UHFFFAOYSA-N
XLogP2.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The IUPAC name of 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid (CID 91035070) is 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid.
What is the SMILES notation for 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The canonical SMILES for 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid is O=C(O)c1csc2c1C1CN(C(=O)O)CC1CC2.
What is the InChIKey of 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
The InChIKey is MEVZHYQRVZMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-11(15)8-5-18-9-2-1-6-3-13(12(16)17)4-7(6)10(8)9/h5-7H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid?
1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylic acid is sourced from PubChem (CID 91035070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).