1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde

C11H9NO3S — CID 96595834

IUPAC1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde
SMILESO=Cc1cc2ccc3c(c2[nH]1)S(=O)(=O)CC3
InChIInChI=1S/C11H9NO3S/c13-6-9-5-8-2-1-7-3-4-16(14,15)11(7)10(8)12-9/h1-2,5-6,12H,3-4H2
InChIKeyPBKKAJOHMHOTKD-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.31
Rot. Bonds1

About 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde

1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde (PubChem CID 96595834) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde.

Molecular Properties

Compound Name1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde
PubChem CID96595834
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde
SMILESO=Cc1cc2ccc3c(c2[nH]1)S(=O)(=O)CC3
InChIInChI=1S/C11H9NO3S/c13-6-9-5-8-2-1-7-3-4-16(14,15)11(7)10(8)12-9/h1-2,5-6,12H,3-4H2
InChIKeyPBKKAJOHMHOTKD-UHFFFAOYSA-N
XLogP1.31
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde?
The IUPAC name of 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde (CID 96595834) is 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde.
What is the SMILES notation for 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde?
The canonical SMILES for 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde is O=Cc1cc2ccc3c(c2[nH]1)S(=O)(=O)CC3.
What is the InChIKey of 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde?
The InChIKey is PBKKAJOHMHOTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-6-9-5-8-2-1-7-3-4-16(14,15)11(7)10(8)12-9/h1-2,5-6,12H,3-4H2.
What are the key properties of 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde?
1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde has a molecular weight of 235.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,8-dihydro-2H-thieno[3,2-g]indole-7-carbaldehyde is sourced from PubChem (CID 96595834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).