2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

C21H28O2S — CID 15666618

IUPAC2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCC(CCCCCc1sccc1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)
InChIKeyOWOZZOGNCPJVLM-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.75
Rot. Bonds11

About 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666618) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666618
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCC(CCCCCc1sccc1CCCc1ccccc1)C(=O)O
InChIInChI=1S/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)
InChIKeyOWOZZOGNCPJVLM-UHFFFAOYSA-N
XLogP5.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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RP 66153
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(S)-Tiaprofenic acid
CID 181380
Idph 8261
CID 130978
2-(5-Benzoylthiophen-2-yl)acetic acid
CID 3751763
5-(2-Thienyl)valeric acid
CID 152324
2-[(3Z)-6-fluoro-2-methyl-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid
CID 10149545
2-[(3Z)-6-fluoro-2-methyl-3-(thiophen-2-ylmethylidene)inden-1-yl]acetic acid
CID 9944155
(S)-Suprofen
CID 688580

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666618) is 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is CC(CCCCCc1sccc1CCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is OWOZZOGNCPJVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23).
What are the key properties of 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 344.52 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).