7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid

C11H10N2O2S — CID 14294670

IUPAC7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1c1sccc1n2C
InChIInChI=1S/C11H10N2O2S/c1-12-6-3-4-16-10(6)9-7(12)5-8(11(14)15)13(9)2/h3-5H,1-2H3,(H,14,15)
InChIKeyMGNSKAHFMIYOBA-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.43
Rot. Bonds1

About 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid

7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid (PubChem CID 14294670) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid
PubChem CID14294670
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1c1sccc1n2C
InChIInChI=1S/C11H10N2O2S/c1-12-6-3-4-16-10(6)9-7(12)5-8(11(14)15)13(9)2/h3-5H,1-2H3,(H,14,15)
InChIKeyMGNSKAHFMIYOBA-UHFFFAOYSA-N
XLogP2.43
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid?
The IUPAC name of 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid (CID 14294670) is 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid.
What is the SMILES notation for 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid?
The canonical SMILES for 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid is Cn1c(C(=O)O)cc2c1c1sccc1n2C.
What is the InChIKey of 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid?
The InChIKey is MGNSKAHFMIYOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-12-6-3-4-16-10(6)9-7(12)5-8(11(14)15)13(9)2/h3-5H,1-2H3,(H,14,15).
What are the key properties of 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid?
7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-3-thia-7,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-carboxylic acid is sourced from PubChem (CID 14294670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).