2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C22H23FN6OS2 — CID 51893915

IUPAC2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C22H23FN6OS2/c1-31-17-4-2-3-16(11-17)24-20(30)13-32-22-26-25-21-19-12-18(14-5-7-15(23)8-6-14)27-29(19)10-9-28(21)22/h2-11,18-19,21,25,27H,12-13H2,1H3,(H,24,30)
InChIKeySRNKBMSBMMSHAA-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.53
Rot. Bonds5

About 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 51893915) has the molecular formula C22H23FN6OS2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID51893915
Molecular FormulaC22H23FN6OS2
Molecular Weight470.60 g/mol
Exact Mass470.14
IUPAC Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C22H23FN6OS2/c1-31-17-4-2-3-16(11-17)24-20(30)13-32-22-26-25-21-19-12-18(14-5-7-15(23)8-6-14)27-29(19)10-9-28(21)22/h2-11,18-19,21,25,27H,12-13H2,1H3,(H,24,30)
InChIKeySRNKBMSBMMSHAA-UHFFFAOYSA-N
XLogP3.53
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 51893915) is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1.
What is the InChIKey of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is SRNKBMSBMMSHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS2/c1-31-17-4-2-3-16(11-17)24-20(30)13-32-22-26-25-21-19-12-18(14-5-7-15(23)8-6-14)27-29(19)10-9-28(21)22/h2-11,18-19,21,25,27H,12-13H2,1H3,(H,24,30).
What are the key properties of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 51893915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).