3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid

C14H13Cl2NO2S — CID 83036209

IUPAC3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(Cl)cc(Cl)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H13Cl2NO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-8(15)5-9(16)4-7/h3-6H,17H2,1-2H3,(H,18,19)
InChIKeyRNADMDOSBRKLOX-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.13
Rot. Bonds3

About 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83036209) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83036209
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(Cl)cc(Cl)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H13Cl2NO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-8(15)5-9(16)4-7/h3-6H,17H2,1-2H3,(H,18,19)
InChIKeyRNADMDOSBRKLOX-UHFFFAOYSA-N
XLogP5.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83036209) is 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2cc(Cl)cc(Cl)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is RNADMDOSBRKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-8(15)5-9(16)4-7/h3-6H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 330.24 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83036209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).