5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid

C18H14O5S — CID 91322854

IUPAC5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid
SMILESCc1c(OCC(=O)O)c(-c2ccc(C(=O)O)s2)cc2ccccc12
InChIInChI=1S/C18H14O5S/c1-10-12-5-3-2-4-11(12)8-13(17(10)23-9-16(19)20)14-6-7-15(24-14)18(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyPQEWYDIVYRVRAO-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.04
Rot. Bonds5

About 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid

5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid (PubChem CID 91322854) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid
PubChem CID91322854
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid
SMILESCc1c(OCC(=O)O)c(-c2ccc(C(=O)O)s2)cc2ccccc12
InChIInChI=1S/C18H14O5S/c1-10-12-5-3-2-4-11(12)8-13(17(10)23-9-16(19)20)14-6-7-15(24-14)18(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyPQEWYDIVYRVRAO-UHFFFAOYSA-N
XLogP4.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid (CID 91322854) is 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid is Cc1c(OCC(=O)O)c(-c2ccc(C(=O)O)s2)cc2ccccc12.
What is the InChIKey of 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is PQEWYDIVYRVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-10-12-5-3-2-4-11(12)8-13(17(10)23-9-16(19)20)14-6-7-15(24-14)18(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid?
5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(carboxymethoxy)-4-methylnaphthalen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91322854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).