ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate

C26H30N6O3S — CID 53038800

IUPACethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5cc(C)ccc5C)NN4C=CN23)cc1
InChIInChI=1S/C26H30N6O3S/c1-4-35-25(34)18-7-9-19(10-8-18)27-23(33)15-36-26-29-28-24-22-14-21(30-32(22)12-11-31(24)26)20-13-16(2)5-6-17(20)3/h5-13,21-22,24,28,30H,4,14-15H2,1-3H3,(H,27,33)
InChIKeyMVXXHOBFLFOSNW-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53038800) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID53038800
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Nameethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5cc(C)ccc5C)NN4C=CN23)cc1
InChIInChI=1S/C26H30N6O3S/c1-4-35-25(34)18-7-9-19(10-8-18)27-23(33)15-36-26-29-28-24-22-14-21(30-32(22)12-11-31(24)26)20-13-16(2)5-6-17(20)3/h5-13,21-22,24,28,30H,4,14-15H2,1-3H3,(H,27,33)
InChIKeyMVXXHOBFLFOSNW-UHFFFAOYSA-N
XLogP3.46
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038799
ethyl 4-[[2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038881
methyl 4-[[2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038587
N-(3-fluoro-4-methylphenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038598
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038582
N-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
ethyl 4-[[2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1153385
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78205791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (CID 53038800) is ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5cc(C)ccc5C)NN4C=CN23)cc1.
What is the InChIKey of ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MVXXHOBFLFOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-4-35-25(34)18-7-9-19(10-8-18)27-23(33)15-36-26-29-28-24-22-14-21(30-32(22)12-11-31(24)26)20-13-16(2)5-6-17(20)3/h5-13,21-22,24,28,30H,4,14-15H2,1-3H3,(H,27,33).
What are the key properties of ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 506.63 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53038800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).