Tienilic Acid

C13H8Cl2O4S — CID 38409

IUPAC2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
SMILESC1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChIInChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyAGHANLSBXUWXTB-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.10
Rot. Bonds5

About Tienilic Acid

Tienilic Acid (PubChem CID 38409) has the molecular formula C13H8Cl2O4S and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound NameTienilic Acid
PubChem CID38409
Molecular FormulaC13H8Cl2O4S
Molecular Weight331.20 g/mol
Exact Mass329.95
IUPAC Name2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
SMILESC1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChIInChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyAGHANLSBXUWXTB-UHFFFAOYSA-N
XLogP4.10
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity379

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethacrynic Acid
CID 3278
Dihydroethacrynate
CID 165310
2-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid
CID 71036
Acetic acid, (2,3-dichloro-4-(3-thienylcarbonyl)phenoxy)-
CID 41658
Acetic acid, (2,3-dichloro-4-(5-methyl-2-thenoyl)phenoxy)-
CID 41659
Acetic acid, (2,3-dichloro-4-(2-furoyl)phenoxy)-
CID 41660
Acetic acid, (2,3-dichloro-4-((2-thienyl)hydroxymethyl)phenoxy)-
CID 41661
Acetic acid, (2,3-dichloro-4-(2-thienylmethyl)phenoxy)-
CID 41662
Acetic acid, (2,3-dichloro-4-(2-thienylcarbonyl)phenoxy)-, 2-methoxyethyl ester
CID 3061148
[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanone
CID 3282572
L589-420
CID 6443718
[1-Oxo-2-methyl-2-(2-thienyl)-6,7-dichloro-5-indanyloxy]acetic acid
CID 12423621

Frequently Asked Questions

What is the IUPAC name of Tienilic Acid?
The IUPAC name of Tienilic Acid (CID 38409) is 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for Tienilic Acid?
The canonical SMILES for Tienilic Acid is C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl.
What is the InChIKey of Tienilic Acid?
The InChIKey is AGHANLSBXUWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of Tienilic Acid?
Tienilic Acid has a molecular weight of 331.20 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tienilic Acid is sourced from PubChem (CID 38409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).