5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid

C16H17FN2O2S — CID 18176658

IUPAC5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid
SMILESCN1CCN(c2ccc(F)cc2-c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C16H17FN2O2S/c1-18-6-8-19(9-7-18)13-3-2-11(17)10-12(13)14-4-5-15(22-14)16(20)21/h2-5,10H,6-9H2,1H3,(H,20,21)
InChIKeyRVXKGHQHBFMWGX-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.00
Rot. Bonds3

About 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid

5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 18176658) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID18176658
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid
SMILESCN1CCN(c2ccc(F)cc2-c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C16H17FN2O2S/c1-18-6-8-19(9-7-18)13-3-2-11(17)10-12(13)14-4-5-15(22-14)16(20)21/h2-5,10H,6-9H2,1H3,(H,20,21)
InChIKeyRVXKGHQHBFMWGX-UHFFFAOYSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid (CID 18176658) is 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid is CN1CCN(c2ccc(F)cc2-c2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is RVXKGHQHBFMWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-18-6-8-19(9-7-18)13-3-2-11(17)10-12(13)14-4-5-15(22-14)16(20)21/h2-5,10H,6-9H2,1H3,(H,20,21).
What are the key properties of 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid?
5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 18176658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).