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

C15H16BrNO2S — CID 102831978

IUPACmethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-9-4-5-14(12(6-9)15(18)19-3)17-8-11-7-13(16)10(2)20-11/h4-7,17H,8H2,1-3H3
InChIKeyOHHXVEPPSDIJBW-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.53
Rot. Bonds4

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

methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate (PubChem CID 102831978) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
PubChem CID102831978
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C15H16BrNO2S/c1-9-4-5-14(12(6-9)15(18)19-3)17-8-11-7-13(16)10(2)20-11/h4-7,17H,8H2,1-3H3
InChIKeyOHHXVEPPSDIJBW-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 2-bromo-5-methylbenzoate
CID 15110996
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate (CID 102831978) is methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NCc1cc(Br)c(C)s1.
What is the InChIKey of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate?
The InChIKey is OHHXVEPPSDIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-9-4-5-14(12(6-9)15(18)19-3)17-8-11-7-13(16)10(2)20-11/h4-7,17H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate?
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate has a molecular weight of 354.27 g/mol, XLogP of 4.53, 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]-5-methylbenzoate is sourced from PubChem (CID 102831978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).