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

C16H12FN5OS — CID 38022250

IUPAC4-ethylsulfanyl-11-(4-fluorophenyl)-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(F)cc4)ccc3n2n1
InChIInChI=1S/C16H12FN5OS/c1-2-24-16-19-15-18-9-12-13(22(15)20-16)7-8-21(14(12)23)11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyMQPZHKRUQKGLKE-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.68
Rot. Bonds3

About 4-ethylsulfanyl-11-(4-fluorophenyl)-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-fluorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 38022250) has the molecular formula C16H12FN5OS and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-ethylsulfanyl-11-(4-fluorophenyl)-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-fluorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID38022250
Molecular FormulaC16H12FN5OS
Molecular Weight341.37 g/mol
Exact Mass341.07
IUPAC Name4-ethylsulfanyl-11-(4-fluorophenyl)-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(F)cc4)ccc3n2n1
InChIInChI=1S/C16H12FN5OS/c1-2-24-16-19-15-18-9-12-13(22(15)20-16)7-8-21(14(12)23)11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyMQPZHKRUQKGLKE-UHFFFAOYSA-N
XLogP2.68
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-11-(4-fluorophenyl)-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-fluorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 38022250) is 4-ethylsulfanyl-11-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc4)ccc3n2n1.
What is the InChIKey of 4-ethylsulfanyl-11-(4-fluorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is MQPZHKRUQKGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5OS/c1-2-24-16-19-15-18-9-12-13(22(15)20-16)7-8-21(14(12)23)11-5-3-10(17)4-6-11/h3-9H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-11-(4-fluorophenyl)-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-fluorophenyl)-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 341.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-11-(4-fluorophenyl)-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 38022250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).