5-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 96607538

IUPAC5-methyl-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)oc2c1[nH]c1sccc12
InChIInChI=1S/C10H7NO3S/c1-4-6-8(14-7(4)10(12)13)5-2-3-15-9(5)11-6/h2-3,11H,1H3,(H,12,13)
InChIKeyHTPQLNBCNFGFGQ-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.98
Rot. Bonds1

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

5-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 96607538) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-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 Name5-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
PubChem CID96607538
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Name5-methyl-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)oc2c1[nH]c1sccc12
InChIInChI=1S/C10H7NO3S/c1-4-6-8(14-7(4)10(12)13)5-2-3-15-9(5)11-6/h2-3,11H,1H3,(H,12,13)
InChIKeyHTPQLNBCNFGFGQ-UHFFFAOYSA-N
XLogP2.98
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-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 5-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (CID 96607538) is 5-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 5-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 5-methyl-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)oc2c1[nH]c1sccc12.
What is the InChIKey of 5-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 HTPQLNBCNFGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-4-6-8(14-7(4)10(12)13)5-2-3-15-9(5)11-6/h2-3,11H,1H3,(H,12,13).
What are the key properties of 5-methyl-3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
5-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 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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 96607538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).