ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate

C16H14N2O2S — CID 47079795

IUPACethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3[nH]c2n2c(C)csc12
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-12-10-6-4-5-7-11(10)17-14(12)18-9(2)8-21-15(13)18/h4-8,17H,3H2,1-2H3
InChIKeyUSEKKZISMIRWOK-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.12
Rot. Bonds2

About ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate

ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate (PubChem CID 47079795) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate
PubChem CID47079795
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3[nH]c2n2c(C)csc12
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-12-10-6-4-5-7-11(10)17-14(12)18-9(2)8-21-15(13)18/h4-8,17H,3H2,1-2H3
InChIKeyUSEKKZISMIRWOK-UHFFFAOYSA-N
XLogP4.12
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate?
The IUPAC name of ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate (CID 47079795) is ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate.
What is the SMILES notation for ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate?
The canonical SMILES for ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate is CCOC(=O)c1c2c3ccccc3[nH]c2n2c(C)csc12.
What is the InChIKey of ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate?
The InChIKey is USEKKZISMIRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-20-16(19)13-12-10-6-4-5-7-11(10)17-14(12)18-9(2)8-21-15(13)18/h4-8,17H,3H2,1-2H3.
What are the key properties of ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate?
ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-13-thia-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene-15-carboxylate is sourced from PubChem (CID 47079795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).