methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate

C15H17NO2S — CID 43679192

IUPACmethyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1sccc1C
InChIInChI=1S/C15H17NO2S/c1-10-4-5-13(12(8-10)15(17)18-3)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3
InChIKeyXLHSYZOIHBJKCS-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.76
Rot. Bonds4

About methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate

methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 43679192) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
PubChem CID43679192
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1sccc1C
InChIInChI=1S/C15H17NO2S/c1-10-4-5-13(12(8-10)15(17)18-3)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3
InChIKeyXLHSYZOIHBJKCS-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

methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62747332
methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate (CID 43679192) is methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate is COC(=O)c1cc(C)ccc1NCc1sccc1C.
What is the InChIKey of methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is XLHSYZOIHBJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-4-5-13(12(8-10)15(17)18-3)16-9-14-11(2)6-7-19-14/h4-8,16H,9H2,1-3H3.
What are the key properties of methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate?
methyl 5-methyl-2-[(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 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 43679192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).