methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate

C14H13Br2NO2S — CID 102833387

IUPACmethyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2cc(Br)c(Br)s2)c(C)c1
InChIInChI=1S/C14H13Br2NO2S/c1-8-5-9(14(18)19-2)3-4-12(8)17-7-10-6-11(15)13(16)20-10/h3-6,17H,7H2,1-2H3
InChIKeyJMDZMOJBYYJLKY-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.98
Rot. Bonds4

About methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate

methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate (PubChem CID 102833387) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
PubChem CID102833387
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Namemethyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2cc(Br)c(Br)s2)c(C)c1
InChIInChI=1S/C14H13Br2NO2S/c1-8-5-9(14(18)19-2)3-4-12(8)17-7-10-6-11(15)13(16)20-10/h3-6,17H,7H2,1-2H3
InChIKeyJMDZMOJBYYJLKY-UHFFFAOYSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,3-dimethylbenzamide
CID 102833731
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate (CID 102833387) is methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2cc(Br)c(Br)s2)c(C)c1.
What is the InChIKey of methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate?
The InChIKey is JMDZMOJBYYJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-8-5-9(14(18)19-2)3-4-12(8)17-7-10-6-11(15)13(16)20-10/h3-6,17H,7H2,1-2H3.
What are the key properties of methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate?
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate has a molecular weight of 419.14 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 102833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).