3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid

C12H10BrNO2S — CID 83035790

IUPAC3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccccc2Br)sc(C(=O)O)c1N
InChIInChI=1S/C12H10BrNO2S/c1-6-9(14)11(12(15)16)17-10(6)7-4-2-3-5-8(7)13/h2-5H,14H2,1H3,(H,15,16)
InChIKeyYFRBLQXJLZNUQV-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.77
Rot. Bonds2

About 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid

3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 83035790) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID83035790
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccccc2Br)sc(C(=O)O)c1N
InChIInChI=1S/C12H10BrNO2S/c1-6-9(14)11(12(15)16)17-10(6)7-4-2-3-5-8(7)13/h2-5H,14H2,1H3,(H,15,16)
InChIKeyYFRBLQXJLZNUQV-UHFFFAOYSA-N
XLogP3.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid (CID 83035790) is 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2ccccc2Br)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is YFRBLQXJLZNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-6-9(14)11(12(15)16)17-10(6)7-4-2-3-5-8(7)13/h2-5H,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid?
3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 312.19 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).