3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid

C12H6F5NO2S — CID 83034587

IUPAC3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)sc(C(=O)O)c1N
InChIInChI=1S/C12H6F5NO2S/c1-2-9(18)11(12(19)20)21-10(2)3-4(13)6(15)8(17)7(16)5(3)14/h18H2,1H3,(H,19,20)
InChIKeyYOWAORJOFKLABN-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.70
Rot. Bonds2

About 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid

3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid (PubChem CID 83034587) has the molecular formula C12H6F5NO2S and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid
PubChem CID83034587
Molecular FormulaC12H6F5NO2S
Molecular Weight323.24 g/mol
Exact Mass323.00
IUPAC Name3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)sc(C(=O)O)c1N
InChIInChI=1S/C12H6F5NO2S/c1-2-9(18)11(12(19)20)21-10(2)3-4(13)6(15)8(17)7(16)5(3)14/h18H2,1H3,(H,19,20)
InChIKeyYOWAORJOFKLABN-UHFFFAOYSA-N
XLogP3.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid (CID 83034587) is 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid is Cc1c(-c2c(F)c(F)c(F)c(F)c2F)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is YOWAORJOFKLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO2S/c1-2-9(18)11(12(19)20)21-10(2)3-4(13)6(15)8(17)7(16)5(3)14/h18H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid?
3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 323.24 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83034587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).