methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate

C25H28N2O3S2 — CID 10073350

IUPACmethyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate
SMILESCCc1cccc(CC)c1N/N=C(\SCc1ccccc1)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C25H28N2O3S2/c1-4-19-12-9-13-20(5-2)23(19)26-27-25(31-16-18-10-7-6-8-11-18)32-17-21-14-15-22(30-21)24(28)29-3/h6-15,26H,4-5,16-17H2,1-3H3/b27-25+
InChIKeyAAPCIBMLMWEEIW-IMVLJIQESA-N
MW468.64 g/mol
LogP6.74
Rot. Bonds9

About methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 10073350) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID10073350
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Namemethyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate
SMILESCCc1cccc(CC)c1N/N=C(\SCc1ccccc1)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C25H28N2O3S2/c1-4-19-12-9-13-20(5-2)23(19)26-27-25(31-16-18-10-7-6-8-11-18)32-17-21-14-15-22(30-21)24(28)29-3/h6-15,26H,4-5,16-17H2,1-3H3/b27-25+
InChIKeyAAPCIBMLMWEEIW-IMVLJIQESA-N
XLogP6.74
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
CID 127244389
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741349

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate (CID 10073350) is methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate is CCc1cccc(CC)c1N/N=C(\SCc1ccccc1)SCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is AAPCIBMLMWEEIW-IMVLJIQESA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-4-19-12-9-13-20(5-2)23(19)26-27-25(31-16-18-10-7-6-8-11-18)32-17-21-14-15-22(30-21)24(28)29-3/h6-15,26H,4-5,16-17H2,1-3H3/b27-25+.
What are the key properties of methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 10073350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).