N-(4-ethylphenyl)-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

C17H15N5O2S — CID 50826305

IUPACN-(4-ethylphenyl)-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
SMILESCCc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1
InChIInChI=1S/C17H15N5O2S/c1-2-11-3-5-12(6-4-11)19-14(23)9-22-17(24)21-10-18-13-7-8-25-15(13)16(21)20-22/h3-8,10H,2,9H2,1H3,(H,19,23)
InChIKeyKOIZTEAJAUTBCF-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.31
Rot. Bonds4

About N-(4-ethylphenyl)-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

N-(4-ethylphenyl)-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 (PubChem CID 50826305) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N-(4-ethylphenyl)-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.

Molecular Properties

Compound NameN-(4-ethylphenyl)-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
PubChem CID50826305
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN-(4-ethylphenyl)-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
SMILESCCc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1
InChIInChI=1S/C17H15N5O2S/c1-2-11-3-5-12(6-4-11)19-14(23)9-22-17(24)21-10-18-13-7-8-25-15(13)16(21)20-22/h3-8,10H,2,9H2,1H3,(H,19,23)
InChIKeyKOIZTEAJAUTBCF-UHFFFAOYSA-N
XLogP2.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-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 with MolForge

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Related Compounds

N-(4-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 53010708
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-(4-acetylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53073699
N-(4-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685205
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-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074282
N-(4-chlorophenyl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 27065113
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
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
N-(4-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
N-(3-fluorophenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020040
N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364814

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-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?
The IUPAC name of N-(4-ethylphenyl)-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 50826305) is N-(4-ethylphenyl)-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.
What is the SMILES notation for N-(4-ethylphenyl)-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?
The canonical SMILES for N-(4-ethylphenyl)-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 is CCc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-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?
The InChIKey is KOIZTEAJAUTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-11-3-5-12(6-4-11)19-14(23)9-22-17(24)21-10-18-13-7-8-25-15(13)16(21)20-22/h3-8,10H,2,9H2,1H3,(H,19,23).
What are the key properties of N-(4-ethylphenyl)-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?
N-(4-ethylphenyl)-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 has a molecular weight of 353.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-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 is sourced from PubChem (CID 50826305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).