methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate

C24H19N5O4S — CID 50826216

IUPACmethyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(C)cc4)c3ncn2c1=O
InChIInChI=1S/C24H19N5O4S/c1-14-7-9-15(10-8-14)17-12-34-21-20(17)25-13-28-22(21)27-29(24(28)32)11-19(30)26-18-6-4-3-5-16(18)23(31)33-2/h3-10,12-13H,11H2,1-2H3,(H,26,30)
InChIKeyVNUSBOSLIWENBO-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate

methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate (PubChem CID 50826216) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
PubChem CID50826216
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Namemethyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(C)cc4)c3ncn2c1=O
InChIInChI=1S/C24H19N5O4S/c1-14-7-9-15(10-8-14)17-12-34-21-20(17)25-13-28-22(21)27-29(24(28)32)11-19(30)26-18-6-4-3-5-16(18)23(31)33-2/h3-10,12-13H,11H2,1-2H3,(H,26,30)
InChIKeyVNUSBOSLIWENBO-UHFFFAOYSA-N
XLogP3.51
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
CID 50826394
N-(3,4-dimethoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826252
N-(3-chloro-4-methoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826408
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46383087
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
ethyl 4-[[2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 50826291
N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826178
N-(2-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50826341
N-(5-chloro-2,4-dimethoxyphenyl)-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498814
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
N-(2-ethoxyphenyl)-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate (CID 50826216) is methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(C)cc4)c3ncn2c1=O.
What is the InChIKey of methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate?
The InChIKey is VNUSBOSLIWENBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-14-7-9-15(10-8-14)17-12-34-21-20(17)25-13-28-22(21)27-29(24(28)32)11-19(30)26-18-6-4-3-5-16(18)23(31)33-2/h3-10,12-13H,11H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate?
methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate has a molecular weight of 473.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50826216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).