5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid

C11H9NO3S — CID 96595819

IUPAC5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESCc1c(C(=O)O)oc2c3ccsc3n(C)c12
InChIInChI=1S/C11H9NO3S/c1-5-7-9(15-8(5)11(13)14)6-3-4-16-10(6)12(7)2/h3-4H,1-2H3,(H,13,14)
InChIKeyREVFODDIZUOYHA-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.99
Rot. Bonds1

About 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid

5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (PubChem CID 96595819) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
PubChem CID96595819
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESCc1c(C(=O)O)oc2c3ccsc3n(C)c12
InChIInChI=1S/C11H9NO3S/c1-5-7-9(15-8(5)11(13)14)6-3-4-16-10(6)12(7)2/h3-4H,1-2H3,(H,13,14)
InChIKeyREVFODDIZUOYHA-UHFFFAOYSA-N
XLogP2.99
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The IUPAC name of 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (CID 96595819) is 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid is Cc1c(C(=O)O)oc2c3ccsc3n(C)c12.
What is the InChIKey of 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The InChIKey is REVFODDIZUOYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-5-7-9(15-8(5)11(13)14)6-3-4-16-10(6)12(7)2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid is sourced from PubChem (CID 96595819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).