ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate

C24H24N4O5S — CID 91384702

IUPACethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)OC)c4ccccc4)c23)C1
InChIInChI=1S/C24H24N4O5S/c1-3-33-19(30)10-9-18(29)28-12-11-16-17(13-28)34-23-20(16)22(25-14-26-23)27-21(24(31)32-2)15-7-5-4-6-8-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyVQUDWHFXWOLRQP-NRFANRHFSA-N
MW480.55 g/mol
LogP3.02
Rot. Bonds7

About ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate

ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate (PubChem CID 91384702) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
PubChem CID91384702
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Nameethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)OC)c4ccccc4)c23)C1
InChIInChI=1S/C24H24N4O5S/c1-3-33-19(30)10-9-18(29)28-12-11-16-17(13-28)34-23-20(16)22(25-14-26-23)27-21(24(31)32-2)15-7-5-4-6-8-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyVQUDWHFXWOLRQP-NRFANRHFSA-N
XLogP3.02
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate (CID 91384702) is ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)OC)c4ccccc4)c23)C1.
What is the InChIKey of ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The InChIKey is VQUDWHFXWOLRQP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-3-33-19(30)10-9-18(29)28-12-11-16-17(13-28)34-23-20(16)22(25-14-26-23)27-21(24(31)32-2)15-7-5-4-6-8-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate has a molecular weight of 480.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 91384702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).