ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate

C24H26N4O3S — CID 59322591

IUPACethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1
InChIInChI=1S/C24H26N4O3S/c1-3-18(16-8-6-5-7-9-16)27-23-22-17-12-13-28(20(29)10-11-21(30)31-4-2)14-19(17)32-24(22)26-15-25-23/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,25,26,27)/b11-10+/t18-/m1/s1
InChIKeyNPPTVXIXFVKZAH-DOJUMQAQSA-N
MW450.56 g/mol
LogP4.26
Rot. Bonds7

About ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate

ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate (PubChem CID 59322591) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate
PubChem CID59322591
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Nameethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1
InChIInChI=1S/C24H26N4O3S/c1-3-18(16-8-6-5-7-9-16)27-23-22-17-12-13-28(20(29)10-11-21(30)31-4-2)14-19(17)32-24(22)26-15-25-23/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,25,26,27)/b11-10+/t18-/m1/s1
InChIKeyNPPTVXIXFVKZAH-DOJUMQAQSA-N
XLogP4.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate (CID 59322591) is ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate is CCOC(=O)/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.
What is the InChIKey of ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate?
The InChIKey is NPPTVXIXFVKZAH-DOJUMQAQSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-18(16-8-6-5-7-9-16)27-23-22-17-12-13-28(20(29)10-11-21(30)31-4-2)14-19(17)32-24(22)26-15-25-23/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,25,26,27)/b11-10+/t18-/m1/s1.
What are the key properties of ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate?
ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate has a molecular weight of 450.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate is sourced from PubChem (CID 59322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).