methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate

C14H14BrNO2S — CID 62026548

IUPACmethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H14BrNO2S/c1-16(8-11-7-10(15)9-19-11)13-6-4-3-5-12(13)14(17)18-2/h3-7,9H,8H2,1-2H3
InChIKeyDREVQORBUPIRCJ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.93
Rot. Bonds4

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

methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate (PubChem CID 62026548) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
PubChem CID62026548
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Namemethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H14BrNO2S/c1-16(8-11-7-10(15)9-19-11)13-6-4-3-5-12(13)14(17)18-2/h3-7,9H,8H2,1-2H3
InChIKeyDREVQORBUPIRCJ-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
CID 114214244
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
CID 80606153
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
methyl 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzoate
CID 102878528
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
CID 63888273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate (CID 62026548) is methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate?
The InChIKey is DREVQORBUPIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-16(8-11-7-10(15)9-19-11)13-6-4-3-5-12(13)14(17)18-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate?
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate has a molecular weight of 340.24 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 62026548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).