methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate

C14H14BrNO2S — CID 115380055

IUPACmethyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2sccc2Br)c(C)c1
InChIInChI=1S/C14H14BrNO2S/c1-9-7-10(14(17)18-2)3-4-12(9)16-8-13-11(15)5-6-19-13/h3-7,16H,8H2,1-2H3
InChIKeyVJGROAAQGIKXTN-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.22
Rot. Bonds4

About methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate

methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate (PubChem CID 115380055) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
PubChem CID115380055
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Namemethyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2sccc2Br)c(C)c1
InChIInChI=1S/C14H14BrNO2S/c1-9-7-10(14(17)18-2)3-4-12(9)16-8-13-11(15)5-6-19-13/h3-7,16H,8H2,1-2H3
InChIKeyVJGROAAQGIKXTN-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

4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate (CID 115380055) is methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2sccc2Br)c(C)c1.
What is the InChIKey of methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate?
The InChIKey is VJGROAAQGIKXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-7-10(14(17)18-2)3-4-12(9)16-8-13-11(15)5-6-19-13/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate?
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate 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 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 115380055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).