2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide

C25H22N4O2S — CID 16670278

IUPAC2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)Nc3ccccc3-c3ccccc3)c(=O)c21
InChIInChI=1S/C25H22N4O2S/c1-3-28-21-13-16(2)32-24(21)19-14-26-29(25(31)23(19)28)15-22(30)27-20-12-8-7-11-18(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,27,30)
InChIKeySOUXXHBCUBXWTP-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.05
Rot. Bonds5

About 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide

2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide (PubChem CID 16670278) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
PubChem CID16670278
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)Nc3ccccc3-c3ccccc3)c(=O)c21
InChIInChI=1S/C25H22N4O2S/c1-3-28-21-13-16(2)32-24(21)19-14-26-29(25(31)23(19)28)15-22(30)27-20-12-8-7-11-18(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,27,30)
InChIKeySOUXXHBCUBXWTP-UHFFFAOYSA-N
XLogP5.05
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide with MolForge

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Related Compounds

2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 16670206
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide
CID 16670463
2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
CID 16672547
N-(2-chlorophenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912845
methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
CID 95797242
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912920
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912739
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
CID 16669411
2-[3-(hydroxymethyl)-6-methyl-4-oxopyridazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 86816077
N-(2-phenylphenyl)-2-pyrazol-1-ylacetamide
CID 39723144
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 20891948
4,7-dimethyl-10-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670246

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide (CID 16670278) is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide is CCn1c2cc(C)sc2c2cnn(CC(=O)Nc3ccccc3-c3ccccc3)c(=O)c21.
What is the InChIKey of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The InChIKey is SOUXXHBCUBXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-3-28-21-13-16(2)32-24(21)19-14-26-29(25(31)23(19)28)15-22(30)27-20-12-8-7-11-18(20)17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,27,30).
What are the key properties of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide has a molecular weight of 442.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 16670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).