5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene

C20H13N5OS — CID 11603147

IUPAC5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene
SMILESc1cncc(-c2nnc3n2N=C2c4ccc5ccccc5c4OCC2S3)c1
InChIInChI=1S/C20H13N5OS/c1-2-6-14-12(4-1)7-8-15-17-16(11-26-18(14)15)27-20-23-22-19(25(20)24-17)13-5-3-9-21-10-13/h1-10,16H,11H2
InChIKeyOWCGFXRJMUJGRW-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.61
Rot. Bonds1

About 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene

5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene (PubChem CID 11603147) has the molecular formula C20H13N5OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene.

Molecular Properties

Compound Name5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene
PubChem CID11603147
Molecular FormulaC20H13N5OS
Molecular Weight371.43 g/mol
Exact Mass371.08
IUPAC Name5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene
SMILESc1cncc(-c2nnc3n2N=C2c4ccc5ccccc5c4OCC2S3)c1
InChIInChI=1S/C20H13N5OS/c1-2-6-14-12(4-1)7-8-15-17-16(11-26-18(14)15)27-20-23-22-19(25(20)24-17)13-5-3-9-21-10-13/h1-10,16H,11H2
InChIKeyOWCGFXRJMUJGRW-UHFFFAOYSA-N
XLogP3.61
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene with MolForge

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Related Compounds

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CID 71514388
12-(2,6-dipyridin-3-ylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene?
The IUPAC name of 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene (CID 11603147) is 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene.
What is the SMILES notation for 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene?
The canonical SMILES for 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene is c1cncc(-c2nnc3n2N=C2c4ccc5ccccc5c4OCC2S3)c1.
What is the InChIKey of 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene?
The InChIKey is OWCGFXRJMUJGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS/c1-2-6-14-12(4-1)7-8-15-17-16(11-26-18(14)15)27-20-23-22-19(25(20)24-17)13-5-3-9-21-10-13/h1-10,16H,11H2.
What are the key properties of 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene?
5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene has a molecular weight of 371.43 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-12-oxa-9-thia-3,4,6,7-tetrazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,5,7,14,16,18,20-octaene is sourced from PubChem (CID 11603147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).