11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid

C11H12N2O2S — CID 22224507

IUPAC11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid
SMILESCCc1c(C(=O)O)nc2sc3c(n12)CCC3
InChIInChI=1S/C11H12N2O2S/c1-2-6-9(10(14)15)12-11-13(6)7-4-3-5-8(7)16-11/h2-5H2,1H3,(H,14,15)
InChIKeyWAVSDSBAMOTYRW-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.15
Rot. Bonds2

About 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid

11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid (PubChem CID 22224507) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid.

Molecular Properties

Compound Name11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid
PubChem CID22224507
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid
SMILESCCc1c(C(=O)O)nc2sc3c(n12)CCC3
InChIInChI=1S/C11H12N2O2S/c1-2-6-9(10(14)15)12-11-13(6)7-4-3-5-8(7)16-11/h2-5H2,1H3,(H,14,15)
InChIKeyWAVSDSBAMOTYRW-UHFFFAOYSA-N
XLogP2.15
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid?
The IUPAC name of 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid (CID 22224507) is 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid.
What is the SMILES notation for 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid?
The canonical SMILES for 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid is CCc1c(C(=O)O)nc2sc3c(n12)CCC3.
What is the InChIKey of 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid?
The InChIKey is WAVSDSBAMOTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-6-9(10(14)15)12-11-13(6)7-4-3-5-8(7)16-11/h2-5H2,1H3,(H,14,15).
What are the key properties of 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid?
11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-10-carboxylic acid is sourced from PubChem (CID 22224507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).