methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate

C14H15NO2S — CID 43139141

IUPACmethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2sccc2C)cc1
InChIInChI=1S/C14H15NO2S/c1-10-7-8-18-13(10)9-15-12-5-3-11(4-6-12)14(16)17-2/h3-8,15H,9H2,1-2H3
InChIKeyWHWILTKMJBMICF-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate

methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 43139141) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
PubChem CID43139141
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2sccc2C)cc1
InChIInChI=1S/C14H15NO2S/c1-10-7-8-18-13(10)9-15-12-5-3-11(4-6-12)14(16)17-2/h3-8,15H,9H2,1-2H3
InChIKeyWHWILTKMJBMICF-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
N-(2-hydroxyethyl)-4-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43742121
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
methyl 2-methyl-2-[(3-methylthiophen-2-yl)methylamino]propanoate
CID 43725939
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
CID 66387123
methyl 4-(2-methylpropylamino)benzoate
CID 12045610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate (CID 43139141) is methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2sccc2C)cc1.
What is the InChIKey of methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is WHWILTKMJBMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-7-8-18-13(10)9-15-12-5-3-11(4-6-12)14(16)17-2/h3-8,15H,9H2,1-2H3.
What are the key properties of methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate?
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate has a molecular weight of 261.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 43139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).