4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H12N6O3S — CID 43864294

IUPAC4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1nc2ncc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)ccc3n2n1
InChIInChI=1S/C16H12N6O3S/c1-2-26-16-18-15-17-9-12-13(21(15)19-16)7-8-20(14(12)23)10-3-5-11(6-4-10)22(24)25/h3-9H,2H2,1H3
InChIKeySCXRHZXMIMGACK-UHFFFAOYSA-N
MW368.38 g/mol
LogP2.45
Rot. Bonds4

About 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864294) has the molecular formula C16H12N6O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864294
Molecular FormulaC16H12N6O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1nc2ncc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)ccc3n2n1
InChIInChI=1S/C16H12N6O3S/c1-2-26-16-18-15-17-9-12-13(21(15)19-16)7-8-20(14(12)23)10-3-5-11(6-4-10)22(24)25/h3-9H,2H2,1H3
InChIKeySCXRHZXMIMGACK-UHFFFAOYSA-N
XLogP2.45
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864294) is 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCSc1nc2ncc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)ccc3n2n1.
What is the InChIKey of 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is SCXRHZXMIMGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3S/c1-2-26-16-18-15-17-9-12-13(21(15)19-16)7-8-20(14(12)23)10-3-5-11(6-4-10)22(24)25/h3-9H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 368.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).