ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

C27H26FNO3S — CID 167174307

IUPACethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3ccccc3F)cc2c1C
InChIInChI=1S/C27H26FNO3S/c1-3-31-27(30)26-19(2)23-17-22(13-14-25(23)32-26)33-29(16-15-20-9-5-4-6-10-20)18-21-11-7-8-12-24(21)28/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeyDIYSJRSSJPSABH-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.81
Rot. Bonds9

About ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174307) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID167174307
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Nameethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3ccccc3F)cc2c1C
InChIInChI=1S/C27H26FNO3S/c1-3-31-27(30)26-19(2)23-17-22(13-14-25(23)32-26)33-29(16-15-20-9-5-4-6-10-20)18-21-11-7-8-12-24(21)28/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeyDIYSJRSSJPSABH-UHFFFAOYSA-N
XLogP6.81
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate
CID 167174313
3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
CID 167174178
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174575
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174316
5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174388
5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174573
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
CID 167174314
ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate
CID 167174654
ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174784
ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174233
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174307) is ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3ccccc3F)cc2c1C.
What is the InChIKey of ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DIYSJRSSJPSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-3-31-27(30)26-19(2)23-17-22(13-14-25(23)32-26)33-29(16-15-20-9-5-4-6-10-20)18-21-11-7-8-12-24(21)28/h4-14,17H,3,15-16,18H2,1-2H3.
What are the key properties of ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).