ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate

C29H27NO6S — CID 68627611

IUPACethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCCS3(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H27NO6S/c1-2-34-29(31)27-24-17-23(19-9-10-19)25(30-15-6-16-37(30,32)33)18-26(24)36-28(27)20-11-13-22(14-12-20)35-21-7-4-3-5-8-21/h3-5,7-8,11-14,17-19H,2,6,9-10,15-16H2,1H3
InChIKeyCYGSKHMLLISUCC-UHFFFAOYSA-N
MW517.60 g/mol
LogP6.49
Rot. Bonds7

About ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate

ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (PubChem CID 68627611) has the molecular formula C29H27NO6S and a molecular weight of 517.60 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
PubChem CID68627611
Molecular FormulaC29H27NO6S
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC Nameethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCCS3(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H27NO6S/c1-2-34-29(31)27-24-17-23(19-9-10-19)25(30-15-6-16-37(30,32)33)18-26(24)36-28(27)20-11-13-22(14-12-20)35-21-7-4-3-5-8-21/h3-5,7-8,11-14,17-19H,2,6,9-10,15-16H2,1H3
InChIKeyCYGSKHMLLISUCC-UHFFFAOYSA-N
XLogP6.49
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 68638142
carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 90758682
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 118241981
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (CID 68627611) is ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCCS3(=O)=O)c(C3CC3)cc12.
What is the InChIKey of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The InChIKey is CYGSKHMLLISUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S/c1-2-34-29(31)27-24-17-23(19-9-10-19)25(30-15-6-16-37(30,32)33)18-26(24)36-28(27)20-11-13-22(14-12-20)35-21-7-4-3-5-8-21/h3-5,7-8,11-14,17-19H,2,6,9-10,15-16H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 68627611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).