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

C10H7NO3S — CID 96607532

IUPAC7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESCn1c2cc(C(=O)O)oc2c2ccsc21
InChIInChI=1S/C10H7NO3S/c1-11-6-4-7(10(12)13)14-8(6)5-2-3-15-9(5)11/h2-4H,1H3,(H,12,13)
InChIKeyKMZMHXAHVRBUJS-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.68
Rot. Bonds1

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

7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (PubChem CID 96607532) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is 7-methyl-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 Name7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
PubChem CID96607532
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Name7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESCn1c2cc(C(=O)O)oc2c2ccsc21
InChIInChI=1S/C10H7NO3S/c1-11-6-4-7(10(12)13)14-8(6)5-2-3-15-9(5)11/h2-4H,1H3,(H,12,13)
InChIKeyKMZMHXAHVRBUJS-UHFFFAOYSA-N
XLogP2.68
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-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 7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (CID 96607532) is 7-methyl-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 7-methyl-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 7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid is Cn1c2cc(C(=O)O)oc2c2ccsc21.
What is the InChIKey of 7-methyl-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 KMZMHXAHVRBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-11-6-4-7(10(12)13)14-8(6)5-2-3-15-9(5)11/h2-4H,1H3,(H,12,13).
What are the key properties of 7-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
7-methyl-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 221.24 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-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 96607532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).