5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid

C13H9NO2S — CID 65309109

IUPAC5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(C#N)s2)cc1C(=O)O
InChIInChI=1S/C13H9NO2S/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-6H,1H3,(H,15,16)
InChIKeyIPAZOXQJZRBGHF-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.29
Rot. Bonds2

About 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid

5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid (PubChem CID 65309109) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid
PubChem CID65309109
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(C#N)s2)cc1C(=O)O
InChIInChI=1S/C13H9NO2S/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-6H,1H3,(H,15,16)
InChIKeyIPAZOXQJZRBGHF-UHFFFAOYSA-N
XLogP3.29
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid (CID 65309109) is 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid is Cc1ccc(-c2ccc(C#N)s2)cc1C(=O)O.
What is the InChIKey of 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid?
The InChIKey is IPAZOXQJZRBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid?
5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid has a molecular weight of 243.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 65309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).