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

C23H20N6O4S — CID 16859678

IUPACN-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C23H20N6O4S/c1-13-4-3-5-15(8-13)28-21-18(11-24-28)22(31)27-17(12-34-23(27)26-21)10-20(30)25-19-9-16(29(32)33)7-6-14(19)2/h3-9,11,17H,10,12H2,1-2H3,(H,25,30)
InChIKeyJYGFLNGNDDSGDX-UHFFFAOYSA-N
MW476.52 g/mol
LogP3.78
Rot. Bonds5

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

N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16859678) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
PubChem CID16859678
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C23H20N6O4S/c1-13-4-3-5-15(8-13)28-21-18(11-24-28)22(31)27-17(12-34-23(27)26-21)10-20(30)25-19-9-16(29(32)33)7-6-14(19)2/h3-9,11,17H,10,12H2,1-2H3,(H,25,30)
InChIKeyJYGFLNGNDDSGDX-UHFFFAOYSA-N
XLogP3.78
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanophenyl)-2-[6-(3-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 16859639
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-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 16860348
N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-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 16860764
2-[(12R)-6-(3-methylphenyl)-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 42065545
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]-N-(2-nitrophenyl)acetamide
CID 16859399
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-(2,4-dimethylphenyl)-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 16859435
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methylphenyl)acetamide
CID 16860734
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
2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 16859565
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[6-(3-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 16859678) is N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The InChIKey is JYGFLNGNDDSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-13-4-3-5-15(8-13)28-21-18(11-24-28)22(31)27-17(12-34-23(27)26-21)10-20(30)25-19-9-16(29(32)33)7-6-14(19)2/h3-9,11,17H,10,12H2,1-2H3,(H,25,30).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16859678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).