ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate

C17H16O4S — CID 15642658

IUPACethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H16O4S/c1-3-21-17(19)12-9-10-14(20-2)16(18)15(11-12)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyXBHPNLGSYQDFSF-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.38
Rot. Bonds5

About ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate

ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15642658) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15642658
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H16O4S/c1-3-21-17(19)12-9-10-14(20-2)16(18)15(11-12)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyXBHPNLGSYQDFSF-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate (CID 15642658) is ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1ccc(OC)c(=O)c(Sc2ccccc2)c1.
What is the InChIKey of ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is XBHPNLGSYQDFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-3-21-17(19)12-9-10-14(20-2)16(18)15(11-12)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).