12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C15H11N3O3S2 — CID 75362276

IUPAC12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C15H11N3O3S2/c19-18(20)12-5-4-9(21-12)6-7-22-14-13-10-2-1-3-11(10)23-15(13)17-8-16-14/h4-8H,1-3H2/b7-6+
InChIKeyDNAXKMKIYRYGAD-VOTSOKGWSA-N
MW345.41 g/mol
LogP4.44
Rot. Bonds4

About 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 75362276) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID75362276
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC Name12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C15H11N3O3S2/c19-18(20)12-5-4-9(21-12)6-7-22-14-13-10-2-1-3-11(10)23-15(13)17-8-16-14/h4-8H,1-3H2/b7-6+
InChIKeyDNAXKMKIYRYGAD-VOTSOKGWSA-N
XLogP4.44
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.44
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-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 75362276) is 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is O=[N+]([O-])c1ccc(/C=C/Sc2ncnc3sc4c(c23)CCC4)o1.
What is the InChIKey of 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is DNAXKMKIYRYGAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-18(20)12-5-4-9(21-12)6-7-22-14-13-10-2-1-3-11(10)23-15(13)17-8-16-14/h4-8H,1-3H2/b7-6+.
What are the key properties of 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 345.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 75362276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).