2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide

C23H20ClN5O2S — CID 16860112

IUPAC2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C23H20ClN5O2S/c1-13-4-3-5-14(2)20(13)26-19(30)10-17-12-32-23-27-21-18(22(31)28(17)23)11-25-29(21)16-8-6-15(24)7-9-16/h3-9,11,17H,10,12H2,1-2H3,(H,26,30)
InChIKeyQLLMHLAGMMARFE-UHFFFAOYSA-N
MW465.97 g/mol
LogP4.53
Rot. Bonds4

About 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide

2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 16860112) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID16860112
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C23H20ClN5O2S/c1-13-4-3-5-14(2)20(13)26-19(30)10-17-12-32-23-27-21-18(22(31)28(17)23)11-25-29(21)16-8-6-15(24)7-9-16/h3-9,11,17H,10,12H2,1-2H3,(H,26,30)
InChIKeyQLLMHLAGMMARFE-UHFFFAOYSA-N
XLogP4.53
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-naphthalen-1-ylacetamide
CID 16861001
N-benzyl-2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860025
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-(2,6-dimethylphenyl)acetamide
CID 16859010
4-[[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzamide
CID 16860164
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16859921
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
CID 16860073
N-[(4-chlorophenyl)methyl]-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860482
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-octylacetamide
CID 16860155
N-(2,5-dimethylphenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859212
2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide
CID 51511901
N-(2,3-dichlorophenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859425
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyphenyl)acetamide
CID 16859856

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide (CID 16860112) is 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21.
What is the InChIKey of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is QLLMHLAGMMARFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-13-4-3-5-14(2)20(13)26-19(30)10-17-12-32-23-27-21-18(22(31)28(17)23)11-25-29(21)16-8-6-15(24)7-9-16/h3-9,11,17H,10,12H2,1-2H3,(H,26,30).
What are the key properties of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 465.97 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 16860112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).