methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate

C14H15NO2S — CID 58930448

IUPACmethyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(C)c(N)s2)cc1
InChIInChI=1S/C14H15NO2S/c1-9-7-12(18-13(9)15)8-10-3-5-11(6-4-10)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyYVSNJAFTWLTSCE-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate

methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate (PubChem CID 58930448) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate
PubChem CID58930448
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(C)c(N)s2)cc1
InChIInChI=1S/C14H15NO2S/c1-9-7-12(18-13(9)15)8-10-3-5-11(6-4-10)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyYVSNJAFTWLTSCE-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate
CID 66622086
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860304
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-[[(4-amino-5-methylthiophene-2-carbonyl)amino]methyl]benzoate
CID 61113252
methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate (CID 58930448) is methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate is COC(=O)c1ccc(Cc2cc(C)c(N)s2)cc1.
What is the InChIKey of methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate?
The InChIKey is YVSNJAFTWLTSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-7-12(18-13(9)15)8-10-3-5-11(6-4-10)14(16)17-2/h3-7H,8,15H2,1-2H3.
What are the key properties of methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate?
methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate has a molecular weight of 261.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate is sourced from PubChem (CID 58930448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).