ethyl 4-[[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 51893903

IUPACethyl 4-[[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)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-5-9-18(10-6-16)26-21(32)14-35-24-28-27-22-20-13-19(15-3-7-17(25)8-4-15)29-31(20)12-11-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyHZQVFVDGHKQBRB-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.98
Rot. Bonds6

About ethyl 4-[[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 4-[[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 51893903) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 4-[[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 4-[[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 CID51893903
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Nameethyl 4-[[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)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-5-9-18(10-6-16)26-21(32)14-35-24-28-27-22-20-13-19(15-3-7-17(25)8-4-15)29-31(20)12-11-30(22)24/h3-12,19-20,22,27,29H,2,13-14H2,1H3,(H,26,32)
InChIKeyHZQVFVDGHKQBRB-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 4-[[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

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CID 13946599
Methyl 4-(2-((5-(4-(4-fluorophenyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 30863040
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
ethyl 4-({[(2Z)-2-[(2-fluorophenyl)imino]-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-yl]acetyl}amino)benzoate
CID 3577902
Ethyl 4-[[2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 3591450
ethyl 4-[({(2Z)-3-benzyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate
CID 3661514
ethyl 4-[({(2Z)-3-benzyl-2-[(3-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate
CID 3918847
ethyl 4-[({(2Z)-3-ethyl-2-[(3-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoate
CID 4441845
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CID 4531964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[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 4-[[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 51893903) is ethyl 4-[[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 4-[[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 4-[[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)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1.
What is the InChIKey of ethyl 4-[[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 HZQVFVDGHKQBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-34-23(33)16-5-9-18(10-6-16)26-21(32)14-35-24-28-27-22-20-13-19(15-3-7-17(25)8-4-15)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 4-[[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 4-[[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 4-[[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 51893903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).