ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate

C19H16O4S2 — CID 87539662

IUPACethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)CS)cc12
InChIInChI=1S/C19H16O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-10,24H,2,11H2,1H3
InChIKeyWZDMGGAIGGGEAJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.91
Rot. Bonds5

About ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate

ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate (PubChem CID 87539662) has the molecular formula C19H16O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
PubChem CID87539662
Molecular FormulaC19H16O4S2
Molecular Weight372.47 g/mol
Exact Mass372.05
IUPAC Nameethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)CS)cc12
InChIInChI=1S/C19H16O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-10,24H,2,11H2,1H3
InChIKeyWZDMGGAIGGGEAJ-UHFFFAOYSA-N
XLogP4.91
TPSA48.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 1279281
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate (CID 87539662) is ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)CS)cc12.
What is the InChIKey of ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate?
The InChIKey is WZDMGGAIGGGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-10,24H,2,11H2,1H3.
What are the key properties of ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate?
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 87539662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).