5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid

C16H13NO3S — CID 71194327

IUPAC5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)s2)ccc1OC1CCC1
InChIInChI=1S/C16H13NO3S/c17-9-11-8-10(14-6-7-15(21-14)16(18)19)4-5-13(11)20-12-2-1-3-12/h4-8,12H,1-3H2,(H,18,19)
InChIKeySCEGZBWZSBPRGD-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.92
Rot. Bonds4

About 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid

5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid (PubChem CID 71194327) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
PubChem CID71194327
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)s2)ccc1OC1CCC1
InChIInChI=1S/C16H13NO3S/c17-9-11-8-10(14-6-7-15(21-14)16(18)19)4-5-13(11)20-12-2-1-3-12/h4-8,12H,1-3H2,(H,18,19)
InChIKeySCEGZBWZSBPRGD-UHFFFAOYSA-N
XLogP3.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid (CID 71194327) is 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid is N#Cc1cc(-c2ccc(C(=O)O)s2)ccc1OC1CCC1.
What is the InChIKey of 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is SCEGZBWZSBPRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c17-9-11-8-10(14-6-7-15(21-14)16(18)19)4-5-13(11)20-12-2-1-3-12/h4-8,12H,1-3H2,(H,18,19).
What are the key properties of 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid?
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71194327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).