12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C20H14N4O3S — CID 7963420

IUPAC12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESO=[N+]([O-])c1ccccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H14N4O3S/c25-24(26)14-7-1-2-8-15(14)27-19-17-13-6-3-9-16(13)28-20(17)23-18(22-19)12-5-4-10-21-11-12/h1-2,4-5,7-8,10-11H,3,6,9H2
InChIKeyRWANNMXXVMMSSU-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.94
Rot. Bonds4

About 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 7963420) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID7963420
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESO=[N+]([O-])c1ccccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H14N4O3S/c25-24(26)14-7-1-2-8-15(14)27-19-17-13-6-3-9-16(13)28-20(17)23-18(22-19)12-5-4-10-21-11-12/h1-2,4-5,7-8,10-11H,3,6,9H2
InChIKeyRWANNMXXVMMSSU-UHFFFAOYSA-N
XLogP4.94
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 7963420) is 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is O=[N+]([O-])c1ccccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is RWANNMXXVMMSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-24(26)14-7-1-2-8-15(14)27-19-17-13-6-3-9-16(13)28-20(17)23-18(22-19)12-5-4-10-21-11-12/h1-2,4-5,7-8,10-11H,3,6,9H2.
What are the key properties of 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 390.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 7963420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).