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

C31H29NO3S — CID 167174313

IUPACethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3cccc4ccccc34)cc2c1C
InChIInChI=1S/C31H29NO3S/c1-3-34-31(33)30-22(2)28-20-26(16-17-29(28)35-30)36-32(19-18-23-10-5-4-6-11-23)21-25-14-9-13-24-12-7-8-15-27(24)25/h4-17,20H,3,18-19,21H2,1-2H3
InChIKeyZUBSVWYWZQNXHN-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.82
Rot. Bonds9

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

ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate (PubChem CID 167174313) has the molecular formula C31H29NO3S and a molecular weight of 495.64 g/mol. Its IUPAC name is ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate
PubChem CID167174313
Molecular FormulaC31H29NO3S
Molecular Weight495.64 g/mol
Exact Mass495.19
IUPAC Nameethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3cccc4ccccc34)cc2c1C
InChIInChI=1S/C31H29NO3S/c1-3-34-31(33)30-22(2)28-20-26(16-17-29(28)35-30)36-32(19-18-23-10-5-4-6-11-23)21-25-14-9-13-24-12-7-8-15-27(24)25/h4-17,20H,3,18-19,21H2,1-2H3
InChIKeyZUBSVWYWZQNXHN-UHFFFAOYSA-N
XLogP7.82
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.82
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 5-[(2-fluorophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174307
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
5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174388
ethyl 3-methyl-5-[2-(4-methylsulfanylpiperazin-1-yl)-N-(2-phenylethyl)anilino]sulfanyl-1-benzofuran-2-carboxylate
CID 167174654
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174316
ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
CID 167174784
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174575
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 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate (CID 167174313) is ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)Cc3cccc4ccccc34)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate?
The InChIKey is ZUBSVWYWZQNXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S/c1-3-34-31(33)30-22(2)28-20-26(16-17-29(28)35-30)36-32(19-18-23-10-5-4-6-11-23)21-25-14-9-13-24-12-7-8-15-27(24)25/h4-17,20H,3,18-19,21H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[naphthalen-1-ylmethyl(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).