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

C24H26N6O3S — CID 51893941

IUPACethyl 4-[[2-[(11-phenyl-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(c5ccccc5)NN4C=CN23)cc1
InChIInChI=1S/C24H26N6O3S/c1-2-33-23(32)17-8-10-18(11-9-17)25-21(31)15-34-24-27-26-22-20-14-19(16-6-4-3-5-7-16)28-30(20)13-12-29(22)24/h3-13,19-20,22,26,28H,2,14-15H2,1H3,(H,25,31)
InChIKeyVPNKQDHAZRGLNU-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.84
Rot. Bonds6

About ethyl 4-[[2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 51893941) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is ethyl 4-[[2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID51893941
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Nameethyl 4-[[2-[(11-phenyl-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(c5ccccc5)NN4C=CN23)cc1
InChIInChI=1S/C24H26N6O3S/c1-2-33-23(32)17-8-10-18(11-9-17)25-21(31)15-34-24-27-26-22-20-14-19(16-6-4-3-5-7-16)28-30(20)13-12-29(22)24/h3-13,19-20,22,26,28H,2,14-15H2,1H3,(H,25,31)
InChIKeyVPNKQDHAZRGLNU-UHFFFAOYSA-N
XLogP2.84
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[(11-phenyl-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(11-phenyl-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-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetyl]amino]benzoate (CID 51893941) is ethyl 4-[[2-[(11-phenyl-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-phenyl-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-phenyl-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(c5ccccc5)NN4C=CN23)cc1.
What is the InChIKey of ethyl 4-[[2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is VPNKQDHAZRGLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-2-33-23(32)17-8-10-18(11-9-17)25-21(31)15-34-24-27-26-22-20-14-19(16-6-4-3-5-7-16)28-30(20)13-12-29(22)24/h3-13,19-20,22,26,28H,2,14-15H2,1H3,(H,25,31).
What are the key properties of ethyl 4-[[2-[(11-phenyl-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-phenyl-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 478.58 g/mol, XLogP of 2.84, 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-phenyl-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 51893941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).