N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide

C23H20N6O3S — CID 50787163

IUPACN-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c(OC)c1
InChIInChI=1S/C23H20N6O3S/c1-31-16-8-9-17(20(12-16)32-2)24-21(30)14-33-23-26-25-22-19-13-18(15-6-4-3-5-7-15)27-29(19)11-10-28(22)23/h3-13H,14H2,1-2H3,(H,24,30)
InChIKeyGUGSZGNNDAZTLP-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.79
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide (PubChem CID 50787163) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
PubChem CID50787163
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c(OC)c1
InChIInChI=1S/C23H20N6O3S/c1-31-16-8-9-17(20(12-16)32-2)24-21(30)14-33-23-26-25-22-19-13-18(15-6-4-3-5-7-15)27-29(19)11-10-28(22)23/h3-13H,14H2,1-2H3,(H,24,30)
InChIKeyGUGSZGNNDAZTLP-UHFFFAOYSA-N
XLogP3.79
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786916
N-(4-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 45499595
N-(3,5-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499648
N-(2-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786995
N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499663
N-(2-bromo-4-methylphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50786302
N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499672
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 45499500
N-(3-cyanophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499654
ethyl 4-[[2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetyl]amino]benzoate
CID 45499607
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 50786209
N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786332

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide (CID 50787163) is N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide?
The InChIKey is GUGSZGNNDAZTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-31-16-8-9-17(20(12-16)32-2)24-21(30)14-33-23-26-25-22-19-13-18(15-6-4-3-5-7-15)27-29(19)11-10-28(22)23/h3-13H,14H2,1-2H3,(H,24,30).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide has a molecular weight of 460.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 50787163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).