methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate

C15H21N3O2S — CID 80655610

IUPACmethyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate
SMILESCCN1CCc2nc3scc(CCCC(=O)OC)n3c2C1
InChIInChI=1S/C15H21N3O2S/c1-3-17-8-7-12-13(9-17)18-11(10-21-15(18)16-12)5-4-6-14(19)20-2/h10H,3-9H2,1-2H3
InChIKeyJPVBBBGEYDYYBZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.27
Rot. Bonds5

About methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate

methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate (PubChem CID 80655610) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate
PubChem CID80655610
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate
SMILESCCN1CCc2nc3scc(CCCC(=O)OC)n3c2C1
InChIInChI=1S/C15H21N3O2S/c1-3-17-8-7-12-13(9-17)18-11(10-21-15(18)16-12)5-4-6-14(19)20-2/h10H,3-9H2,1-2H3
InChIKeyJPVBBBGEYDYYBZ-UHFFFAOYSA-N
XLogP2.27
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate?
The IUPAC name of methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate (CID 80655610) is methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate.
What is the SMILES notation for methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate?
The canonical SMILES for methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate is CCN1CCc2nc3scc(CCCC(=O)OC)n3c2C1.
What is the InChIKey of methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate?
The InChIKey is JPVBBBGEYDYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-17-8-7-12-13(9-17)18-11(10-21-15(18)16-12)5-4-6-14(19)20-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate?
methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate has a molecular weight of 307.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoate is sourced from PubChem (CID 80655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).