methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate

C15H17NO3S — CID 79083637

IUPACmethyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ccc(N)cc2C)o1
InChIInChI=1S/C15H17NO3S/c1-9-8-11(16)4-7-14(9)20-10(2)12-5-6-13(19-12)15(17)18-3/h4-8,10H,16H2,1-3H3
InChIKeyLHNIHWWWORYOFS-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.81
Rot. Bonds4

About methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate

methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate (PubChem CID 79083637) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
PubChem CID79083637
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ccc(N)cc2C)o1
InChIInChI=1S/C15H17NO3S/c1-9-8-11(16)4-7-14(9)20-10(2)12-5-6-13(19-12)15(17)18-3/h4-8,10H,16H2,1-3H3
InChIKeyLHNIHWWWORYOFS-UHFFFAOYSA-N
XLogP3.81
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
CID 79084167
methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
CID 79084689
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 112726669
methyl 5-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 94087159
methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 47166886
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate (CID 79083637) is methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2ccc(N)cc2C)o1.
What is the InChIKey of methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate?
The InChIKey is LHNIHWWWORYOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-8-11(16)4-7-14(9)20-10(2)12-5-6-13(19-12)15(17)18-3/h4-8,10H,16H2,1-3H3.
What are the key properties of methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 79083637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).