1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone

C13H13N3OS — CID 14892077

IUPAC1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone
SMILESCCc1ccn2nc3sc(C(C)=O)c(N)c3c2c1
InChIInChI=1S/C13H13N3OS/c1-3-8-4-5-16-9(6-8)10-11(14)12(7(2)17)18-13(10)15-16/h4-6H,3,14H2,1-2H3
InChIKeyGVHMKVQKANEHDK-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone

1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone (PubChem CID 14892077) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone
PubChem CID14892077
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone
SMILESCCc1ccn2nc3sc(C(C)=O)c(N)c3c2c1
InChIInChI=1S/C13H13N3OS/c1-3-8-4-5-16-9(6-8)10-11(14)12(7(2)17)18-13(10)15-16/h4-6H,3,14H2,1-2H3
InChIKeyGVHMKVQKANEHDK-UHFFFAOYSA-N
XLogP2.90
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone?
The IUPAC name of 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone (CID 14892077) is 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone.
What is the SMILES notation for 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone?
The canonical SMILES for 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone is CCc1ccn2nc3sc(C(C)=O)c(N)c3c2c1.
What is the InChIKey of 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone?
The InChIKey is GVHMKVQKANEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-8-4-5-16-9(6-8)10-11(14)12(7(2)17)18-13(10)15-16/h4-6H,3,14H2,1-2H3.
What are the key properties of 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone?
1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone has a molecular weight of 259.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone is sourced from PubChem (CID 14892077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).