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

C23H25ClN6OS — CID 53038685

IUPAC2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(Cl)cc5)NN4C=CN23)c1C
InChIInChI=1S/C23H25ClN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyCLOZFKNARMCSAY-UHFFFAOYSA-N
MW469.01 g/mol
LogP3.94
Rot. Bonds4

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

2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 53038685) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID53038685
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(Cl)cc5)NN4C=CN23)c1C
InChIInChI=1S/C23H25ClN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyCLOZFKNARMCSAY-UHFFFAOYSA-N
XLogP3.94
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
N-(4-fluorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893897
N-(4-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 51893933
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893898
ethyl 4-[[2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038881
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 52992295
2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methylphenyl)acetamide
CID 52992251
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52992306
2-[[(3aS,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 39883652
N-cyclohexyl-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 51894035
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 40585673

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 53038685) is 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(Cl)cc5)NN4C=CN23)c1C.
What is the InChIKey of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is CLOZFKNARMCSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31).
What are the key properties of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 469.01 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 53038685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).