methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate

C20H18N2O3S — CID 9033623

IUPACmethyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccccc1C(=O)OC)CC3
InChIInChI=1S/C20H18N2O3S/c1-3-14-11-16-18(26-14)21-17-13(8-9-22(17)19(16)23)10-12-6-4-5-7-15(12)20(24)25-2/h4-7,10-11H,3,8-9H2,1-2H3/b13-10+
InChIKeyZGNAGNMOVHBRJK-JLHYYAGUSA-N
MW366.44 g/mol
LogP3.75
Rot. Bonds3

About methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate

methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate (PubChem CID 9033623) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
PubChem CID9033623
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccccc1C(=O)OC)CC3
InChIInChI=1S/C20H18N2O3S/c1-3-14-11-16-18(26-14)21-17-13(8-9-22(17)19(16)23)10-12-6-4-5-7-15(12)20(24)25-2/h4-7,10-11H,3,8-9H2,1-2H3/b13-10+
InChIKeyZGNAGNMOVHBRJK-JLHYYAGUSA-N
XLogP3.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate (CID 9033623) is methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate is CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccccc1C(=O)OC)CC3.
What is the InChIKey of methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The InChIKey is ZGNAGNMOVHBRJK-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-3-14-11-16-18(26-14)21-17-13(8-9-22(17)19(16)23)10-12-6-4-5-7-15(12)20(24)25-2/h4-7,10-11H,3,8-9H2,1-2H3/b13-10+.
What are the key properties of methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate is sourced from PubChem (CID 9033623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).