ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate

C21H23N5O4S — CID 16860454

IUPACethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)n21
InChIInChI=1S/C21H23N5O4S/c1-4-30-18(28)10-22-17(27)8-15-11-31-21-24-19-16(20(29)25(15)21)9-23-26(19)14-6-5-12(2)13(3)7-14/h5-7,9,15H,4,8,10-11H2,1-3H3,(H,22,27)
InChIKeyHGMACEAKVNJENF-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.92
Rot. Bonds6

About ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate

ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate (PubChem CID 16860454) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate
PubChem CID16860454
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Nameethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)n21
InChIInChI=1S/C21H23N5O4S/c1-4-30-18(28)10-22-17(27)8-15-11-31-21-24-19-16(20(29)25(15)21)9-23-26(19)14-6-5-12(2)13(3)7-14/h5-7,9,15H,4,8,10-11H2,1-3H3,(H,22,27)
InChIKeyHGMACEAKVNJENF-UHFFFAOYSA-N
XLogP1.92
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate with MolForge

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Related Compounds

2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyethyl)acetamide
CID 16860449
ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
CID 16858902
N-[(4-chlorophenyl)methyl]-2-[6-(3,4-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 16860482
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-propylacetamide
CID 16860894
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(3,4-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 16860489
2-[6-(3,4-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-methyl-2-pyridinyl)acetamide
CID 16860590
N-(4-anilinophenyl)-2-[6-(3,4-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 16860615
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16860577
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-(2-methylpropyl)acetamide
CID 16860897
dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 16860581
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
CID 16860466
N-[2-(diethylamino)ethyl]-2-[(12R)-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 42476877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate (CID 16860454) is ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)n21.
What is the InChIKey of ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate?
The InChIKey is HGMACEAKVNJENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-30-18(28)10-22-17(27)8-15-11-31-21-24-19-16(20(29)25(15)21)9-23-26(19)14-6-5-12(2)13(3)7-14/h5-7,9,15H,4,8,10-11H2,1-3H3,(H,22,27).
What are the key properties of ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate?
ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate has a molecular weight of 441.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate is sourced from PubChem (CID 16860454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).