2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid

C17H12O4S — CID 3052171

IUPAC2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccsc2)c2ccccc12
InChIInChI=1S/C17H12O4S/c18-16(19)9-21-15-6-5-14(12-3-1-2-4-13(12)15)17(20)11-7-8-22-10-11/h1-8,10H,9H2,(H,18,19)
InChIKeyHIWLTQJPMGMUKP-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid

2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid (PubChem CID 3052171) has the molecular formula C17H12O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid
PubChem CID3052171
Molecular FormulaC17H12O4S
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC Name2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccsc2)c2ccccc12
InChIInChI=1S/C17H12O4S/c18-16(19)9-21-15-6-5-14(12-3-1-2-4-13(12)15)17(20)11-7-8-22-10-11/h1-8,10H,9H2,(H,18,19)
InChIKeyHIWLTQJPMGMUKP-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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Related Compounds

4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
5-[[2-(2-Naphthalenyloxy)ethyl]oxy]-alpha-oxo-2-thiopheneacetic acid
CID 15234003
5-Oxo-5-[3-(thiophen-3-ylmethoxy)-phenyl]-4-o-tolyl-pentanoic acid
CID 15304942
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
{4-[(E)-3-(3,4-Dimethoxy-5-thiophen-2-yl-phenyl)-acryloyl]-2,6-dimethoxy-phenoxy}-acetic acid
CID 44285106
{2,6-Dimethoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-phenoxy}-acetic acid
CID 44285107
(Z)-2-(2-methyl-4-(4-(2-methylbenzofuran-5-yl)-6-(5-methylthiophen-2-yl)hex-2-en-5-ynyloxy)phenoxy)acetic acid
CID 44432853
4-{2-Methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-phenoxymethyl}-benzoic acid
CID 22025534
4-{2-Methoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-phenoxymethyl}-benzoic acid ethyl ester
CID 44284964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid (CID 3052171) is 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid is O=C(O)COc1ccc(C(=O)c2ccsc2)c2ccccc12.
What is the InChIKey of 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid?
The InChIKey is HIWLTQJPMGMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4S/c18-16(19)9-21-15-6-5-14(12-3-1-2-4-13(12)15)17(20)11-7-8-22-10-11/h1-8,10H,9H2,(H,18,19).
What are the key properties of 2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid?
2-[4-(thiophene-3-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-3-carbonyl)naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 3052171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).