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

C24H18FN5O4S — CID 50826291

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1
InChIInChI=1S/C24H18FN5O4S/c1-2-34-23(32)15-5-9-17(10-6-15)27-19(31)11-30-24(33)29-13-26-20-18(12-35-21(20)22(29)28-30)14-3-7-16(25)8-4-14/h3-10,12-13H,2,11H2,1H3,(H,27,31)
InChIKeyHELBWOLIIBOFTK-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.73
Rot. Bonds6

About 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

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 (PubChem CID 50826291) has the molecular formula C24H18FN5O4S and a molecular weight of 491.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID50826291
Molecular FormulaC24H18FN5O4S
Molecular Weight491.50 g/mol
Exact Mass491.11
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1
InChIInChI=1S/C24H18FN5O4S/c1-2-34-23(32)15-5-9-17(10-6-15)27-19(31)11-30-24(33)29-13-26-20-18(12-35-21(20)22(29)28-30)14-3-7-16(25)8-4-14/h3-10,12-13H,2,11H2,1H3,(H,27,31)
InChIKeyHELBWOLIIBOFTK-UHFFFAOYSA-N
XLogP3.73
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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]-N-(2-methoxyphenyl)acetamide
CID 50826394
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-[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-[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-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
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
methyl 2-[[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]acetyl]amino]benzoate
CID 50826216
ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256
N-(4-bromophenyl)-2-[7-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499007
N-(4-butylphenyl)-2-[7-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499033
ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 30849651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is HELBWOLIIBOFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O4S/c1-2-34-23(32)15-5-9-17(10-6-15)27-19(31)11-30-24(33)29-13-26-20-18(12-35-21(20)22(29)28-30)14-3-7-16(25)8-4-14/h3-10,12-13H,2,11H2,1H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 491.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50826291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).