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

C28H26N2O6S — CID 68638142

IUPACethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCNS3(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H26N2O6S/c1-2-34-28(31)26-23-16-22(18-8-9-18)24(30-15-14-29-37(30,32)33)17-25(23)36-27(26)19-10-12-21(13-11-19)35-20-6-4-3-5-7-20/h3-7,10-13,16-18,29H,2,8-9,14-15H2,1H3
InChIKeyCWVDYRRCMHGSKC-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.60
Rot. Bonds7

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

ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (PubChem CID 68638142) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
PubChem CID68638142
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Nameethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCNS3(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H26N2O6S/c1-2-34-28(31)26-23-16-22(18-8-9-18)24(30-15-14-29-37(30,32)33)17-25(23)36-27(26)19-10-12-21(13-11-19)35-20-6-4-3-5-7-20/h3-7,10-13,16-18,29H,2,8-9,14-15H2,1H3
InChIKeyCWVDYRRCMHGSKC-UHFFFAOYSA-N
XLogP5.60
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 68627611
carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 90758682
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
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 (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
CID 70800642
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
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 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
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
CID 142761422

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (CID 68638142) is ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)oc2cc(N3CCNS3(=O)=O)c(C3CC3)cc12.
What is the InChIKey of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The InChIKey is CWVDYRRCMHGSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-2-34-28(31)26-23-16-22(18-8-9-18)24(30-15-14-29-37(30,32)33)17-25(23)36-27(26)19-10-12-21(13-11-19)35-20-6-4-3-5-7-20/h3-7,10-13,16-18,29H,2,8-9,14-15H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 68638142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).