2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one

C15H13NO2S — CID 56976910

IUPAC2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one
SMILESO=C1CC=CC=C/C=N/C=CSOc2ccccc21
InChIInChI=1S/C15H13NO2S/c17-14-8-3-1-2-6-10-16-11-12-19-18-15-9-5-4-7-13(14)15/h1-7,9-12H,8H2/b3-1?,6-2?,12-11?,16-10+
InChIKeyYAQWPYISPWANBM-OQYDPTCBSA-N
MW271.34 g/mol
LogP3.95
Rot. Bonds

About 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one

2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one (PubChem CID 56976910) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one.

Molecular Properties

Compound Name2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one
PubChem CID56976910
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one
SMILESO=C1CC=CC=C/C=N/C=CSOc2ccccc21
InChIInChI=1S/C15H13NO2S/c17-14-8-3-1-2-6-10-16-11-12-19-18-15-9-5-4-7-13(14)15/h1-7,9-12H,8H2/b3-1?,6-2?,12-11?,16-10+
InChIKeyYAQWPYISPWANBM-OQYDPTCBSA-N
XLogP3.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one?
The IUPAC name of 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one (CID 56976910) is 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one.
What is the SMILES notation for 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one?
The canonical SMILES for 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one is O=C1CC=CC=C/C=N/C=CSOc2ccccc21.
What is the InChIKey of 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one?
The InChIKey is YAQWPYISPWANBM-OQYDPTCBSA-N. The full InChI is InChI=1S/C15H13NO2S/c17-14-8-3-1-2-6-10-16-11-12-19-18-15-9-5-4-7-13(14)15/h1-7,9-12H,8H2/b3-1?,6-2?,12-11?,16-10+.
What are the key properties of 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one?
2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one has a molecular weight of 271.34 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),4,6,8,10,14,16-heptaen-13-one is sourced from PubChem (CID 56976910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).