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

C21H15ClN6O4S — CID 16860073

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-nitrophenyl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15ClN6O4S/c22-12-5-7-13(8-6-12)27-19-15(10-23-27)20(30)26-14(11-33-21(26)25-19)9-18(29)24-16-3-1-2-4-17(16)28(31)32/h1-8,10,14H,9,11H2,(H,24,29)
InChIKeyLCUVKBCDKUADBA-UHFFFAOYSA-N
MW482.91 g/mol
LogP3.82
Rot. Bonds5

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-nitrophenyl)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-nitrophenyl)acetamide (PubChem CID 16860073) has the molecular formula C21H15ClN6O4S and a molecular weight of 482.91 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-nitrophenyl)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-nitrophenyl)acetamide
PubChem CID16860073
Molecular FormulaC21H15ClN6O4S
Molecular Weight482.91 g/mol
Exact Mass482.06
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-nitrophenyl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15ClN6O4S/c22-12-5-7-13(8-6-12)27-19-15(10-23-27)20(30)26-14(11-33-21(26)25-19)9-18(29)24-16-3-1-2-4-17(16)28(31)32/h1-8,10,14H,9,11H2,(H,24,29)
InChIKeyLCUVKBCDKUADBA-UHFFFAOYSA-N
XLogP3.82
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 53.82
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'}

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Related Compounds

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
N-(4-chloro-3-nitrophenyl)-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 16859255
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
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-(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
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-(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-(2,3,4-trifluorophenyl)acetamide
CID 16860376
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
methyl 2-[[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)acetyl]amino]benzoate
CID 16859197
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-(2,5-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
N-(2-ethoxyphenyl)-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]acetamide
CID 16860985

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-nitrophenyl)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-nitrophenyl)acetamide (CID 16860073) 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-nitrophenyl)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-nitrophenyl)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-nitrophenyl)acetamide is O=C(CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)Nc1ccccc1[N+](=O)[O-].
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-nitrophenyl)acetamide?
The InChIKey is LCUVKBCDKUADBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O4S/c22-12-5-7-13(8-6-12)27-19-15(10-23-27)20(30)26-14(11-33-21(26)25-19)9-18(29)24-16-3-1-2-4-17(16)28(31)32/h1-8,10,14H,9,11H2,(H,24,29).
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-nitrophenyl)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-nitrophenyl)acetamide has a molecular weight of 482.91 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-nitrophenyl)acetamide is sourced from PubChem (CID 16860073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).