methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate

C14H15BrN2O2S — CID 103526608

IUPACmethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C14H15BrN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3
InChIKeyQZXWWQSMEJEWJS-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.52
Rot. Bonds4

About methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate

methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate (PubChem CID 103526608) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
PubChem CID103526608
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Namemethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C14H15BrN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3
InChIKeyQZXWWQSMEJEWJS-UHFFFAOYSA-N
XLogP3.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-[benzyl(methyl)amino]thiophene-2-carboxylate
CID 103420317
3-amino-5-[(3-bromophenyl)methyl-methylamino]-N-ethylthiophene-2-carboxamide
CID 103526615
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524
3-amino-N,N-dimethyl-5-[methyl-[(3-methylphenyl)methyl]amino]thiophene-2-carboxamide
CID 103418162
1-[3-amino-5-[benzyl(methyl)amino]thiophen-2-yl]ethanone
CID 103420289
3-amino-5-[(3-fluorophenyl)methyl-methylamino]-N-methylthiophene-2-carboxamide
CID 103420742
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
3-amino-5-[methyl-[(4-methylphenyl)methyl]amino]thiophene-2-carboxamide
CID 103420709
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate
CID 103380476
3-amino-N-methyl-5-[methyl(pyridin-4-ylmethyl)amino]thiophene-2-carboxamide
CID 103509283

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate (CID 103526608) is methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)Cc2cccc(Br)c2)cc1N.
What is the InChIKey of methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate?
The InChIKey is QZXWWQSMEJEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-17(8-9-4-3-5-10(15)6-9)12-7-11(16)13(20-12)14(18)19-2/h3-7H,8,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate has a molecular weight of 355.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).