5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid

C23H21NO2S2 — CID 90257979

IUPAC5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid
SMILESO=C(O)CCCC(c1ccccc1)n1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C23H21NO2S2/c25-23(26)12-4-9-18(17-7-2-1-3-8-17)24-19(21-10-5-15-27-21)13-14-20(24)22-11-6-16-28-22/h1-3,5-8,10-11,13-16,18H,4,9,12H2,(H,25,26)
InChIKeyAIVFEBFAURUNRS-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.79
Rot. Bonds8

About 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid

5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid (PubChem CID 90257979) has the molecular formula C23H21NO2S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid.

Molecular Properties

Compound Name5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid
PubChem CID90257979
Molecular FormulaC23H21NO2S2
Molecular Weight407.56 g/mol
Exact Mass407.10
IUPAC Name5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid
SMILESO=C(O)CCCC(c1ccccc1)n1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C23H21NO2S2/c25-23(26)12-4-9-18(17-7-2-1-3-8-17)24-19(21-10-5-15-27-21)13-14-20(24)22-11-6-16-28-22/h1-3,5-8,10-11,13-16,18H,4,9,12H2,(H,25,26)
InChIKeyAIVFEBFAURUNRS-UHFFFAOYSA-N
XLogP6.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid?
The IUPAC name of 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid (CID 90257979) is 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid.
What is the SMILES notation for 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid?
The canonical SMILES for 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid is O=C(O)CCCC(c1ccccc1)n1c(-c2cccs2)ccc1-c1cccs1.
What is the InChIKey of 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid?
The InChIKey is AIVFEBFAURUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S2/c25-23(26)12-4-9-18(17-7-2-1-3-8-17)24-19(21-10-5-15-27-21)13-14-20(24)22-11-6-16-28-22/h1-3,5-8,10-11,13-16,18H,4,9,12H2,(H,25,26).
What are the key properties of 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid?
5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid has a molecular weight of 407.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dithiophen-2-ylpyrrol-1-yl)-5-phenylpentanoic acid is sourced from PubChem (CID 90257979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).