methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate

C18H19NO3S — CID 25094643

IUPACmethyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
SMILESCOC(=O)c1scc2c1NC(c1ccccc1)C1CCCOC21
InChIInChI=1S/C18H19NO3S/c1-21-18(20)17-15-13(10-23-17)16-12(8-5-9-22-16)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,10,12,14,16,19H,5,8-9H2,1H3
InChIKeyPBBNSHBQNDZTAA-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.17
Rot. Bonds2

About methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate

methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate (PubChem CID 25094643) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
PubChem CID25094643
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
SMILESCOC(=O)c1scc2c1NC(c1ccccc1)C1CCCOC21
InChIInChI=1S/C18H19NO3S/c1-21-18(20)17-15-13(10-23-17)16-12(8-5-9-22-16)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,10,12,14,16,19H,5,8-9H2,1H3
InChIKeyPBBNSHBQNDZTAA-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The IUPAC name of methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate (CID 25094643) is methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate.
What is the SMILES notation for methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The canonical SMILES for methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate is COC(=O)c1scc2c1NC(c1ccccc1)C1CCCOC21.
What is the InChIKey of methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
The InChIKey is PBBNSHBQNDZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-21-18(20)17-15-13(10-23-17)16-12(8-5-9-22-16)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,10,12,14,16,19H,5,8-9H2,1H3.
What are the key properties of methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate?
methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate is sourced from PubChem (CID 25094643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).