ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate

C14H14N4O2S — CID 41089993

IUPACethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate
SMILESCCO/C(C)=N\n1c(C)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C14H14N4O2S/c1-4-20-9(3)17-18-8(2)16-11-10-6-5-7-15-13(10)21-12(11)14(18)19/h5-7H,4H2,1-3H3/b17-9-
InChIKeyOBNLEXXMGGVDML-MFOYZWKCSA-N
MW302.36 g/mol
LogP2.53
Rot. Bonds2

About ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate

ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate (PubChem CID 41089993) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate
PubChem CID41089993
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate
SMILESCCO/C(C)=N\n1c(C)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C14H14N4O2S/c1-4-20-9(3)17-18-8(2)16-11-10-6-5-7-15-13(10)21-12(11)14(18)19/h5-7H,4H2,1-3H3/b17-9-
InChIKeyOBNLEXXMGGVDML-MFOYZWKCSA-N
XLogP2.53
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate with MolForge

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Related Compounds

ethyl (1E)-N-(2-methyl-4-oxoquinazolin-3-yl)ethanimidate
CID 13409713
ethyl (1E)-N-(5-methyl-8-oxo-2,4,6,7,10-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)ethanimidate
CID 14642377
N-[(4-chlorophenyl)methyl]-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834193
N-(2-methoxy-5-methylphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834191
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
ethyl 4-[[2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetyl]amino]benzoate
CID 50769961
N-(2,4-dimethoxyphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833878
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 94091578
4-butylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770595
N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833996

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate?
The IUPAC name of ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate (CID 41089993) is ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate.
What is the SMILES notation for ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate?
The canonical SMILES for ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate is CCO/C(C)=N\n1c(C)nc2c(sc3ncccc32)c1=O.
What is the InChIKey of ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate?
The InChIKey is OBNLEXXMGGVDML-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-4-20-9(3)17-18-8(2)16-11-10-6-5-7-15-13(10)21-12(11)14(18)19/h5-7H,4H2,1-3H3/b17-9-.
What are the key properties of ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate?
ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate has a molecular weight of 302.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate is sourced from PubChem (CID 41089993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).