ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate

C27H23N7O3S — CID 139214206

IUPACethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate
SMILESCCO/C=N/n1cnc2c(c1=O)C(c1ccccc1)N1C(C3C(=O)N(c4ccccc4)N=C3C)=CSC1=N2
InChIInChI=1S/C27H23N7O3S/c1-3-37-16-29-32-15-28-24-22(25(32)35)23(18-10-6-4-7-11-18)33-20(14-38-27(33)30-24)21-17(2)31-34(26(21)36)19-12-8-5-9-13-19/h4-16,21,23H,3H2,1-2H3/b29-16+
InChIKeyIXDSPNORLXOLKO-MUFRIFMGSA-N
MW525.59 g/mol
LogP4.09
Rot. Bonds6

About ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate

ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate (PubChem CID 139214206) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate
PubChem CID139214206
Molecular FormulaC27H23N7O3S
Molecular Weight525.59 g/mol
Exact Mass525.16
IUPAC Nameethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate
SMILESCCO/C=N/n1cnc2c(c1=O)C(c1ccccc1)N1C(C3C(=O)N(c4ccccc4)N=C3C)=CSC1=N2
InChIInChI=1S/C27H23N7O3S/c1-3-37-16-29-32-15-28-24-22(25(32)35)23(18-10-6-4-7-11-18)33-20(14-38-27(33)30-24)21-17(2)31-34(26(21)36)19-12-8-5-9-13-19/h4-16,21,23H,3H2,1-2H3/b29-16+
InChIKeyIXDSPNORLXOLKO-MUFRIFMGSA-N
XLogP4.09
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate (CID 139214206) is ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate is CCO/C=N/n1cnc2c(c1=O)C(c1ccccc1)N1C(C3C(=O)N(c4ccccc4)N=C3C)=CSC1=N2.
What is the InChIKey of ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate?
The InChIKey is IXDSPNORLXOLKO-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-3-37-16-29-32-15-28-24-22(25(32)35)23(18-10-6-4-7-11-18)33-20(14-38-27(33)30-24)21-17(2)31-34(26(21)36)19-12-8-5-9-13-19/h4-16,21,23H,3H2,1-2H3/b29-16+.
What are the key properties of ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate?
ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate has a molecular weight of 525.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[6-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-10-oxo-8-phenyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,12-tetraen-11-yl]methanimidate is sourced from PubChem (CID 139214206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).