2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid

C17H12O4S — CID 3052162

IUPAC2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C17H12O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h1-9H,10H2,(H,18,19)
InChIKeyXZAAPAACNITPSZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid

2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid (PubChem CID 3052162) has the molecular formula C17H12O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid
PubChem CID3052162
Molecular FormulaC17H12O4S
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC Name2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cccs2)c2ccccc12
InChIInChI=1S/C17H12O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h1-9H,10H2,(H,18,19)
InChIKeyXZAAPAACNITPSZ-UHFFFAOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid (CID 3052162) is 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid is O=C(O)COc1ccc(C(=O)c2cccs2)c2ccccc12.
What is the InChIKey of 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid?
The InChIKey is XZAAPAACNITPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h1-9H,10H2,(H,18,19).
What are the key properties of 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid?
2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid has a molecular weight of 312.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 3052162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).