1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone

C15H15NOS — CID 65354731

IUPAC1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1-c1ccccc1CCC2
InChIInChI=1S/C15H15NOS/c1-9(17)13-14-11-7-3-2-5-10(11)6-4-8-12(14)18-15(13)16/h2-3,5,7H,4,6,8,16H2,1H3
InChIKeyBOCPJHOVWKUESB-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.69
Rot. Bonds1

About 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone

1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone (PubChem CID 65354731) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone
PubChem CID65354731
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1-c1ccccc1CCC2
InChIInChI=1S/C15H15NOS/c1-9(17)13-14-11-7-3-2-5-10(11)6-4-8-12(14)18-15(13)16/h2-3,5,7H,4,6,8,16H2,1H3
InChIKeyBOCPJHOVWKUESB-UHFFFAOYSA-N
XLogP3.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone?
The IUPAC name of 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone (CID 65354731) is 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone is CC(=O)c1c(N)sc2c1-c1ccccc1CCC2.
What is the InChIKey of 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone?
The InChIKey is BOCPJHOVWKUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-9(17)13-14-11-7-3-2-5-10(11)6-4-8-12(14)18-15(13)16/h2-3,5,7H,4,6,8,16H2,1H3.
What are the key properties of 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone?
1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone has a molecular weight of 257.36 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone is sourced from PubChem (CID 65354731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).