3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid

C14H14ClNO2S — CID 106861777

IUPAC3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(C)cc2Cl)sc(C(=O)O)c1N
InChIInChI=1S/C14H14ClNO2S/c1-3-8-11(16)13(14(17)18)19-12(8)9-5-4-7(2)6-10(9)15/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyMRVXPQKQGLAZOX-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.22
Rot. Bonds3

About 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid

3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid (PubChem CID 106861777) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
PubChem CID106861777
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(C)cc2Cl)sc(C(=O)O)c1N
InChIInChI=1S/C14H14ClNO2S/c1-3-8-11(16)13(14(17)18)19-12(8)9-5-4-7(2)6-10(9)15/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyMRVXPQKQGLAZOX-UHFFFAOYSA-N
XLogP4.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.22
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-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid (CID 106861777) is 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid is CCc1c(-c2ccc(C)cc2Cl)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid?
The InChIKey is MRVXPQKQGLAZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-3-8-11(16)13(14(17)18)19-12(8)9-5-4-7(2)6-10(9)15/h4-6H,3,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid?
3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 106861777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).