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

C15H17NO2S — CID 43680502

IUPACmethyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2sccc2C)c1
InChIInChI=1S/C15H17NO2S/c1-10-4-5-12(15(17)18-3)8-13(10)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3
InChIKeyMYRSXOHJGCBLKQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.76
Rot. Bonds4

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

methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 43680502) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
PubChem CID43680502
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2sccc2C)c1
InChIInChI=1S/C15H17NO2S/c1-10-4-5-12(15(17)18-3)8-13(10)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3
InChIKeyMYRSXOHJGCBLKQ-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-dimethyl-3-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43726884
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate (CID 43680502) is methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate is COC(=O)c1ccc(C)c(NCc2sccc2C)c1.
What is the InChIKey of methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is MYRSXOHJGCBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-4-5-12(15(17)18-3)8-13(10)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate?
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate has a molecular weight of 275.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 43680502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).