ethyl 3-[[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 51893904

IUPACethyl 3-[[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)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyUMBSEEISYVXBJG-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.98
Rot. Bonds6

About ethyl 3-[[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 3-[[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 51893904) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 3-[[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 3-[[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 CID51893904
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Nameethyl 3-[[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)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyUMBSEEISYVXBJG-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 3-[[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

N-(3-acetylphenyl)-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}acetamide
CID 51893900
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-{[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoate
CID 16644002
Methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 36985935
ethyl 3-[[(5R)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 42426597
ethyl 3-[[(5S)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 42426598
(4-Fluorophenyl)methyl 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 42982300
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-[[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
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
Ethyl 3-[[5-(4-fluorophenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 74625113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[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 3-[[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 51893904) is ethyl 3-[[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 3-[[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 3-[[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)c1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1.
What is the InChIKey of ethyl 3-[[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 UMBSEEISYVXBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32).
What are the key properties of ethyl 3-[[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 3-[[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 3-[[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 51893904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).