ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate

C31H35N3O3S2 — CID 167174654

IUPACethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(SC)CC3)cc2c1C
InChIInChI=1S/C31H35N3O3S2/c1-4-36-31(35)30-23(2)26-22-25(14-15-29(26)37-30)39-34(17-16-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32-18-20-33(38-3)21-19-32/h5-15,22H,4,16-21H2,1-3H3
InChIKeyBLDTXCKQFDCDNB-UHFFFAOYSA-N
MW561.77 g/mol
LogP7.07
Rot. Bonds10

About ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate (PubChem CID 167174654) has the molecular formula C31H35N3O3S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate
PubChem CID167174654
Molecular FormulaC31H35N3O3S2
Molecular Weight561.77 g/mol
Exact Mass561.21
IUPAC Nameethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(SC)CC3)cc2c1C
InChIInChI=1S/C31H35N3O3S2/c1-4-36-31(35)30-23(2)26-22-25(14-15-29(26)37-30)39-34(17-16-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32-18-20-33(38-3)21-19-32/h5-15,22H,4,16-21H2,1-3H3
InChIKeyBLDTXCKQFDCDNB-UHFFFAOYSA-N
XLogP7.07
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

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 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174789
ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174505
ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate
CID 167174313
ethyl 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174307
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
CID 167174178
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-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate (CID 167174654) is ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(SC)CC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate?
The InChIKey is BLDTXCKQFDCDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S2/c1-4-36-31(35)30-23(2)26-22-25(14-15-29(26)37-30)39-34(17-16-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32-18-20-33(38-3)21-19-32/h5-15,22H,4,16-21H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate has a molecular weight of 561.77 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).