19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene

C16H10N2OS — CID 134846800

IUPAC19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene
SMILESc1ccc2c(c1)OCc1c-2sc2nc3ccccc3n12
InChIInChI=1S/C16H10N2OS/c1-4-8-14-10(5-1)15-13(9-19-14)18-12-7-3-2-6-11(12)17-16(18)20-15/h1-8H,9H2
InChIKeyMGHRXOMQMGKRFE-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.11
Rot. Bonds

About 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene

19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene (PubChem CID 134846800) has the molecular formula C16H10N2OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene.

Molecular Properties

Compound Name19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene
PubChem CID134846800
Molecular FormulaC16H10N2OS
Molecular Weight278.34 g/mol
Exact Mass278.05
IUPAC Name19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene
SMILESc1ccc2c(c1)OCc1c-2sc2nc3ccccc3n12
InChIInChI=1S/C16H10N2OS/c1-4-8-14-10(5-1)15-13(9-19-14)18-12-7-3-2-6-11(12)17-16(18)20-15/h1-8H,9H2
InChIKeyMGHRXOMQMGKRFE-UHFFFAOYSA-N
XLogP4.11
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene?
The IUPAC name of 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene (CID 134846800) is 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene.
What is the SMILES notation for 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene?
The canonical SMILES for 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene is c1ccc2c(c1)OCc1c-2sc2nc3ccccc3n12.
What is the InChIKey of 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene?
The InChIKey is MGHRXOMQMGKRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2OS/c1-4-8-14-10(5-1)15-13(9-19-14)18-12-7-3-2-6-11(12)17-16(18)20-15/h1-8H,9H2.
What are the key properties of 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene?
19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene has a molecular weight of 278.34 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxa-11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,9,13,15,17-octaene is sourced from PubChem (CID 134846800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).