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

C16H13N5O3S — CID 53010708

IUPACN-(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
SMILESCOc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-24-11-4-2-10(3-5-11)18-13(22)8-21-16(23)20-9-17-12-6-7-25-14(12)15(20)19-21/h2-7,9H,8H2,1H3,(H,18,22)
InChIKeyXSTGVXTYVPYGTL-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.75
Rot. Bonds4

About 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

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 (PubChem CID 53010708) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53010708
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-24-11-4-2-10(3-5-11)18-13(22)8-21-16(23)20-9-17-12-6-7-25-14(12)15(20)19-21/h2-7,9H,8H2,1H3,(H,18,22)
InChIKeyXSTGVXTYVPYGTL-UHFFFAOYSA-N
XLogP1.75
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 53331425
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
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 53020197
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 53020196
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
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
N-(4-chlorophenyl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 27065113
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)Cn2nc3c4sccc4ncn3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is XSTGVXTYVPYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-24-11-4-2-10(3-5-11)18-13(22)8-21-16(23)20-9-17-12-6-7-25-14(12)15(20)19-21/h2-7,9H,8H2,1H3,(H,18,22).
What are the key properties of 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?
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 has a molecular weight of 355.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53010708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).