5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid

C26H19NO3S — CID 177374139

IUPAC5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid
SMILESCC(c1ncc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C26H19NO3S/c1-16(20-8-4-6-17-5-2-3-7-21(17)20)25-27-15-22(30-25)18-9-11-19(12-10-18)23-13-14-24(31-23)26(28)29/h2-16H,1H3,(H,28,29)
InChIKeyMFIHQLVQKWLJFX-UHFFFAOYSA-N
MW425.51 g/mol
LogP7.07
Rot. Bonds5

About 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid

5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid (PubChem CID 177374139) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid
PubChem CID177374139
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid
SMILESCC(c1ncc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C26H19NO3S/c1-16(20-8-4-6-17-5-2-3-7-21(17)20)25-27-15-22(30-25)18-9-11-19(12-10-18)23-13-14-24(31-23)26(28)29/h2-16H,1H3,(H,28,29)
InChIKeyMFIHQLVQKWLJFX-UHFFFAOYSA-N
XLogP7.07
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid (CID 177374139) is 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid is CC(c1ncc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)o1)c1cccc2ccccc12.
What is the InChIKey of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is MFIHQLVQKWLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-16(20-8-4-6-17-5-2-3-7-21(17)20)25-27-15-22(30-25)18-9-11-19(12-10-18)23-13-14-24(31-23)26(28)29/h2-16H,1H3,(H,28,29).
What are the key properties of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid?
5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).