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

C20H24O3S — CID 15666625

IUPAC7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccsc1C(=O)CCc1ccccc1
InChIInChI=1S/C20H24O3S/c21-18(13-12-16-8-4-3-5-9-16)20-17(14-15-24-20)10-6-1-2-7-11-19(22)23/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,22,23)
InChIKeyNLSFSUYAWXIBDS-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.14
Rot. Bonds11

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

7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid (PubChem CID 15666625) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
PubChem CID15666625
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccsc1C(=O)CCc1ccccc1
InChIInChI=1S/C20H24O3S/c21-18(13-12-16-8-4-3-5-9-16)20-17(14-15-24-20)10-6-1-2-7-11-19(22)23/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,22,23)
InChIKeyNLSFSUYAWXIBDS-UHFFFAOYSA-N
XLogP5.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(3-phenylpropyl)thiophen-2-yl]hexanoic acid
CID 15666610
1-(3-ethylthiophen-2-yl)-3-phenylpropan-1-one
CID 114962833
15-phenylpentadecanoic acid
CID 2737151
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
3-(2-phenylethyl)thiophene-2-carboxylic acid
CID 12703606
5-(2-chlorothiophen-3-yl)pentanoic acid
CID 175926039
7-[2-[3-(4-chlorophenyl)propyl]thiophen-3-yl]heptanoic acid
CID 15666579
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
CID 114969877
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid?
The IUPAC name of 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid (CID 15666625) is 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid?
The canonical SMILES for 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid is O=C(O)CCCCCCc1ccsc1C(=O)CCc1ccccc1.
What is the InChIKey of 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid?
The InChIKey is NLSFSUYAWXIBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c21-18(13-12-16-8-4-3-5-9-16)20-17(14-15-24-20)10-6-1-2-7-11-19(22)23/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,22,23).
What are the key properties of 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid?
7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid has a molecular weight of 344.48 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid is sourced from PubChem (CID 15666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).