tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

C14H16ClN3O2S — CID 166128025

IUPACtert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3nnc(Cl)cc3c2C1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-5-4-10-9(7-18)8-6-11(15)16-17-12(8)21-10/h6H,4-5,7H2,1-3H3
InChIKeyIZZSCMMQYNSYCW-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.64
Rot. Bonds

About tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate (PubChem CID 166128025) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate
PubChem CID166128025
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3nnc(Cl)cc3c2C1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-5-4-10-9(7-18)8-6-11(15)16-17-12(8)21-10/h6H,4-5,7H2,1-3H3
InChIKeyIZZSCMMQYNSYCW-UHFFFAOYSA-N
XLogP3.64
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate (CID 166128025) is tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2sc3nnc(Cl)cc3c2C1.
What is the InChIKey of tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate?
The InChIKey is IZZSCMMQYNSYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-5-4-10-9(7-18)8-6-11(15)16-17-12(8)21-10/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate?
tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate is sourced from PubChem (CID 166128025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).