5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid

C20H27O4PS — CID 141073841

IUPAC5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
SMILESO=C(CCCCc1ccccc1)c1ccc(CCCCCP(=O)(O)O)s1
InChIInChI=1S/C20H27O4PS/c21-19(13-7-6-11-17-9-3-1-4-10-17)20-15-14-18(26-20)12-5-2-8-16-25(22,23)24/h1,3-4,9-10,14-15H,2,5-8,11-13,16H2,(H2,22,23,24)
InChIKeyATITUPOCXJKQFX-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.23
Rot. Bonds12

About 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid

5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid (PubChem CID 141073841) has the molecular formula C20H27O4PS and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid.

Molecular Properties

Compound Name5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
PubChem CID141073841
Molecular FormulaC20H27O4PS
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
SMILESO=C(CCCCc1ccccc1)c1ccc(CCCCCP(=O)(O)O)s1
InChIInChI=1S/C20H27O4PS/c21-19(13-7-6-11-17-9-3-1-4-10-17)20-15-14-18(26-20)12-5-2-8-16-25(22,23)24/h1,3-4,9-10,14-15H,2,5-8,11-13,16H2,(H2,22,23,24)
InChIKeyATITUPOCXJKQFX-UHFFFAOYSA-N
XLogP5.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
5-phenylpentanoic acid;2-phosphonoacetic acid
CID 67686040
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448135
6-(5-propanoylthiophen-2-yl)hexanoate
CID 2173300
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
CID 164745604
CID 85472248
CID 85472248

Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid?
The IUPAC name of 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid (CID 141073841) is 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid.
What is the SMILES notation for 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid?
The canonical SMILES for 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid is O=C(CCCCc1ccccc1)c1ccc(CCCCCP(=O)(O)O)s1.
What is the InChIKey of 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid?
The InChIKey is ATITUPOCXJKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4PS/c21-19(13-7-6-11-17-9-3-1-4-10-17)20-15-14-18(26-20)12-5-2-8-16-25(22,23)24/h1,3-4,9-10,14-15H,2,5-8,11-13,16H2,(H2,22,23,24).
What are the key properties of 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid?
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid has a molecular weight of 394.47 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid is sourced from PubChem (CID 141073841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).