methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate

C14H11NO2S — CID 151686929

IUPACmethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=CC=C1SCN=C12
InChIInChI=1S/C14H11NO2S/c1-17-14(16)10-5-6-11-9(7-10)3-2-4-12-13(11)15-8-18-12/h2-7H,8H2,1H3
InChIKeyRBSXYTMSXZLQSC-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.88
Rot. Bonds1

About methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate

methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate (PubChem CID 151686929) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate
PubChem CID151686929
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Namemethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=CC=C1SCN=C12
InChIInChI=1S/C14H11NO2S/c1-17-14(16)10-5-6-11-9(7-10)3-2-4-12-13(11)15-8-18-12/h2-7H,8H2,1H3
InChIKeyRBSXYTMSXZLQSC-UHFFFAOYSA-N
XLogP2.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate?
The IUPAC name of methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate (CID 151686929) is methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate.
What is the SMILES notation for methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate?
The canonical SMILES for methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate is COC(=O)c1ccc2c(c1)C=CC=C1SCN=C12.
What is the InChIKey of methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate?
The InChIKey is RBSXYTMSXZLQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-17-14(16)10-5-6-11-9(7-10)3-2-4-12-13(11)15-8-18-12/h2-7H,8H2,1H3.
What are the key properties of methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate?
methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,6,8,11,13-hexaene-12-carboxylate is sourced from PubChem (CID 151686929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).