methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate

C14H14BrNO2S — CID 104853332

IUPACmethyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(C)cc(Br)c2)c(C)c1N
InChIInChI=1S/C14H14BrNO2S/c1-7-4-9(6-10(15)5-7)12-8(2)11(16)13(19-12)14(17)18-3/h4-6H,16H2,1-3H3
InChIKeyJCNDXKQSLAETSB-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.16
Rot. Bonds2

About methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate

methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate (PubChem CID 104853332) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate
PubChem CID104853332
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Namemethyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(C)cc(Br)c2)c(C)c1N
InChIInChI=1S/C14H14BrNO2S/c1-7-4-9(6-10(15)5-7)12-8(2)11(16)13(19-12)14(17)18-3/h4-6H,16H2,1-3H3
InChIKeyJCNDXKQSLAETSB-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate (CID 104853332) is methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2cc(C)cc(Br)c2)c(C)c1N.
What is the InChIKey of methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is JCNDXKQSLAETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-7-4-9(6-10(15)5-7)12-8(2)11(16)13(19-12)14(17)18-3/h4-6H,16H2,1-3H3.
What are the key properties of methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate?
methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 340.24 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 104853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).