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

C24H25FN6O3S — CID 53038643

IUPACethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)17-5-3-4-6-18(17)26-21(32)14-35-24-28-27-22-20-13-19(15-7-9-16(25)10-8-15)29-31(20)12-11-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyPOLPQGIZJHMCMA-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53038643) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 2-[[2-[[11-(4-fluorophenyl)-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 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID53038643
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Nameethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)17-5-3-4-6-18(17)26-21(32)14-35-24-28-27-22-20-13-19(15-7-9-16(25)10-8-15)29-31(20)12-11-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyPOLPQGIZJHMCMA-UHFFFAOYSA-N
XLogP2.98
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-(2-(8-(4-fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)acetamido)benzoate
CID 16898132
Ethyl 4-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893903
Ethyl 3-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893904
Methyl 4-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893905
Methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 74526607
Methyl 2-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
CID 74776080
Ethyl 2-[[5-(4-fluorophenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 75085760
methyl 2-[[2-[[5-(3,4-difluorophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 133697557
Methyl 2-[({[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 135631334
Ethyl 2-[({[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 135631344
Ethyl 4-[2-({11-phenyl-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl}sulfanyl)acetamido]benzoate
CID 51893941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[11-(4-fluorophenyl)-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 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (CID 53038643) is ethyl 2-[[2-[[11-(4-fluorophenyl)-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 2-[[2-[[11-(4-fluorophenyl)-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 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12.
What is the InChIKey of ethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is POLPQGIZJHMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-34-23(33)17-5-3-4-6-18(17)26-21(32)14-35-24-28-27-22-20-13-19(15-7-9-16(25)10-8-15)29-31(20)12-11-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32).
What are the key properties of ethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[11-(4-fluorophenyl)-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 496.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[11-(4-fluorophenyl)-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 53038643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).