ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate

C19H18N2O3S — CID 3758971

IUPACethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
SMILESCCOC(=O)C1CCCn2c1nc1cc(-c3ccccc3)sc1c2=O
InChIInChI=1S/C19H18N2O3S/c1-2-24-19(23)13-9-6-10-21-17(13)20-14-11-15(25-16(14)18(21)22)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3
InChIKeyPHSYDASHCYFVNM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.57
Rot. Bonds3

About ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate

ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate (PubChem CID 3758971) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
PubChem CID3758971
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Nameethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
SMILESCCOC(=O)C1CCCn2c1nc1cc(-c3ccccc3)sc1c2=O
InChIInChI=1S/C19H18N2O3S/c1-2-24-19(23)13-9-6-10-21-17(13)20-14-11-15(25-16(14)18(21)22)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3
InChIKeyPHSYDASHCYFVNM-UHFFFAOYSA-N
XLogP3.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The IUPAC name of ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate (CID 3758971) is ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate.
What is the SMILES notation for ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The canonical SMILES for ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate is CCOC(=O)C1CCCn2c1nc1cc(-c3ccccc3)sc1c2=O.
What is the InChIKey of ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The InChIKey is PHSYDASHCYFVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-24-19(23)13-9-6-10-21-17(13)20-14-11-15(25-16(14)18(21)22)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate is sourced from PubChem (CID 3758971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).