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

C14H14BrNO2S — CID 102831498

IUPACmethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C14H14BrNO2S/c1-9-12(15)7-10(19-9)8-16-13-6-4-3-5-11(13)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyDEBCZEADVZHNBY-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.22
Rot. Bonds4

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

methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 102831498) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
PubChem CID102831498
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Namemethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C14H14BrNO2S/c1-9-12(15)7-10(19-9)8-16-13-6-4-3-5-11(13)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyDEBCZEADVZHNBY-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
CID 102835062
2-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]sulfanylacetamide
CID 102833084
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
CID 43139457
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate (CID 102831498) is methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate is COC(=O)c1ccccc1NCc1cc(Br)c(C)s1.
What is the InChIKey of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is DEBCZEADVZHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-12(15)7-10(19-9)8-16-13-6-4-3-5-11(13)14(17)18-2/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate has a molecular weight of 340.24 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 102831498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).