5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid

C14H14FNO2S — CID 71057484

IUPAC5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCC(C)Nc1cc(-c2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-8(2)16-11-7-12(19-13(11)14(17)18)9-4-3-5-10(15)6-9/h3-8,16H,1-2H3,(H,17,18)
InChIKeyYRHNSGSPAYPIOU-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.07
Rot. Bonds4

About 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid

5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid (PubChem CID 71057484) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
PubChem CID71057484
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCC(C)Nc1cc(-c2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-8(2)16-11-7-12(19-13(11)14(17)18)9-4-3-5-10(15)6-9/h3-8,16H,1-2H3,(H,17,18)
InChIKeyYRHNSGSPAYPIOU-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid (CID 71057484) is 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid is CC(C)Nc1cc(-c2cccc(F)c2)sc1C(=O)O.
What is the InChIKey of 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The InChIKey is YRHNSGSPAYPIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-8(2)16-11-7-12(19-13(11)14(17)18)9-4-3-5-10(15)6-9/h3-8,16H,1-2H3,(H,17,18).
What are the key properties of 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 71057484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).