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

C17H16O4S — CID 15642673

IUPACethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cc(OC)cc(=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H16O4S/c1-3-21-17(19)12-9-13(20-2)11-15(18)16(10-12)22-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyJYSRZJLFLOEJGX-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.38
Rot. Bonds5

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

ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15642673) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15642673
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cc(OC)cc(=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H16O4S/c1-3-21-17(19)12-9-13(20-2)11-15(18)16(10-12)22-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyJYSRZJLFLOEJGX-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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Related Compounds

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CID 15573904
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CID 10859170
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate
CID 132962008
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
CID 158970570
CID 158970570
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate (CID 15642673) is ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1cc(OC)cc(=O)c(Sc2ccccc2)c1.
What is the InChIKey of ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is JYSRZJLFLOEJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-3-21-17(19)12-9-13(20-2)11-15(18)16(10-12)22-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate?
ethyl 3-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 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).