methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate

C13H14BrNO2S2 — CID 71855938

IUPACmethyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)Cc1csc(Br)c1
InChIInChI=1S/C13H14BrNO2S2/c1-15(6-9-5-11(14)19-8-9)7-10-3-4-18-12(10)13(16)17-2/h3-5,8H,6-7H2,1-2H3
InChIKeyCFENEYNZXSUVAO-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.99
Rot. Bonds5

About methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate

methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 71855938) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
PubChem CID71855938
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC Namemethyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)Cc1csc(Br)c1
InChIInChI=1S/C13H14BrNO2S2/c1-15(6-9-5-11(14)19-8-9)7-10-3-4-18-12(10)13(16)17-2/h3-5,8H,6-7H2,1-2H3
InChIKeyCFENEYNZXSUVAO-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902
methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
CID 97061464
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458562
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208321
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828
methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
CID 65473228
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62035798
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
CID 114405984
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
methyl 3-[[methyl(1,3-thiazol-2-yl)amino]methyl]thiophene-2-carboxylate
CID 167880953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate (CID 71855938) is methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CN(C)Cc1csc(Br)c1.
What is the InChIKey of methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is CFENEYNZXSUVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-15(6-9-5-11(14)19-8-9)7-10-3-4-18-12(10)13(16)17-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate?
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 360.30 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 71855938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).