methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate

C15H17NO3S — CID 60936456

IUPACmethyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
SMILESCCSc1ccccc1NCc1ccc(C(=O)OC)o1
InChIInChI=1S/C15H17NO3S/c1-3-20-14-7-5-4-6-12(14)16-10-11-8-9-13(19-11)15(17)18-2/h4-9,16H,3,10H2,1-2H3
InChIKeyPTYFWRYSXHTQAC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.79
Rot. Bonds6

About methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate

methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate (PubChem CID 60936456) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
PubChem CID60936456
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
SMILESCCSc1ccccc1NCc1ccc(C(=O)OC)o1
InChIInChI=1S/C15H17NO3S/c1-3-20-14-7-5-4-6-12(14)16-10-11-8-9-13(19-11)15(17)18-2/h4-9,16H,3,10H2,1-2H3
InChIKeyPTYFWRYSXHTQAC-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 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
CID 43229669
methyl 5-[[2-(methoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43779846
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
4-[(2-ethylsulfanylanilino)methyl]benzamide
CID 60936340
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
CID 60661867
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
CID 53314358
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65314992

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate (CID 60936456) is methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate is CCSc1ccccc1NCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
The InChIKey is PTYFWRYSXHTQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-20-14-7-5-4-6-12(14)16-10-11-8-9-13(19-11)15(17)18-2/h4-9,16H,3,10H2,1-2H3.
What are the key properties of methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate?
methyl 5-[(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 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 60936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).