1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone

C18H16N2OS — CID 939783

IUPAC1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone
SMILESCC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIInChI=1S/C18H16N2OS/c1-10(21)17-16(19)15-14(11-6-3-2-4-7-11)12-8-5-9-13(12)20-18(15)22-17/h2-4,6-7H,5,8-9,19H2,1H3
InChIKeyLXNVDYKJSYDDAX-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.24
Rot. Bonds2

About 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone

1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone (PubChem CID 939783) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone
PubChem CID939783
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone
SMILESCC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIInChI=1S/C18H16N2OS/c1-10(21)17-16(19)15-14(11-6-3-2-4-7-11)12-8-5-9-13(12)20-18(15)22-17/h2-4,6-7H,5,8-9,19H2,1H3
InChIKeyLXNVDYKJSYDDAX-UHFFFAOYSA-N
XLogP4.24
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone?
The IUPAC name of 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone (CID 939783) is 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone.
What is the SMILES notation for 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone?
The canonical SMILES for 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone is CC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3.
What is the InChIKey of 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone?
The InChIKey is LXNVDYKJSYDDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-10(21)17-16(19)15-14(11-6-3-2-4-7-11)12-8-5-9-13(12)20-18(15)22-17/h2-4,6-7H,5,8-9,19H2,1H3.
What are the key properties of 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone?
1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone has a molecular weight of 308.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl)ethanone is sourced from PubChem (CID 939783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).