methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate

C15H17NO3S — CID 60935939

IUPACmethyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
SMILESCCSc1ccccc1NCc1ccoc1C(=O)OC
InChIInChI=1S/C15H17NO3S/c1-3-20-13-7-5-4-6-12(13)16-10-11-8-9-19-14(11)15(17)18-2/h4-9,16H,3,10H2,1-2H3
InChIKeyKRHOGPMGWZIRII-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.79
Rot. Bonds6

About methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate

methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate (PubChem CID 60935939) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
PubChem CID60935939
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
SMILESCCSc1ccccc1NCc1ccoc1C(=O)OC
InChIInChI=1S/C15H17NO3S/c1-3-20-13-7-5-4-6-12(13)16-10-11-8-9-19-14(11)15(17)18-2/h4-9,16H,3,10H2,1-2H3
InChIKeyKRHOGPMGWZIRII-UHFFFAOYSA-N
XLogP3.79
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[[2-(ethoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43792103
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60936456
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118
methyl 3-[(4-propylanilino)methyl]furan-2-carboxylate
CID 43425046

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate (CID 60935939) is methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate is CCSc1ccccc1NCc1ccoc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The InChIKey is KRHOGPMGWZIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-20-13-7-5-4-6-12(13)16-10-11-8-9-19-14(11)15(17)18-2/h4-9,16H,3,10H2,1-2H3.
What are the key properties of methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 60935939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).