ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate

C12H13ClN2O2S — CID 140618778

IUPACethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c3sc(Cl)cc3c2C1
InChIInChI=1S/C12H13ClN2O2S/c1-2-17-12(16)15-4-3-9-8(6-15)7-5-10(13)18-11(7)14-9/h5,14H,2-4,6H2,1H3
InChIKeyIDKUBFIWFSWXHP-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.40
Rot. Bonds1

About ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate

ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate (PubChem CID 140618778) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate
PubChem CID140618778
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Nameethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c3sc(Cl)cc3c2C1
InChIInChI=1S/C12H13ClN2O2S/c1-2-17-12(16)15-4-3-9-8(6-15)7-5-10(13)18-11(7)14-9/h5,14H,2-4,6H2,1H3
InChIKeyIDKUBFIWFSWXHP-UHFFFAOYSA-N
XLogP3.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate?
The IUPAC name of ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate (CID 140618778) is ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate is CCOC(=O)N1CCc2[nH]c3sc(Cl)cc3c2C1.
What is the InChIKey of ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate?
The InChIKey is IDKUBFIWFSWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-17-12(16)15-4-3-9-8(6-15)7-5-10(13)18-11(7)14-9/h5,14H,2-4,6H2,1H3.
What are the key properties of ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate?
ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate has a molecular weight of 284.77 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-11-carboxylate is sourced from PubChem (CID 140618778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).