2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

C24H20N2O2S — CID 147998284

IUPAC2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
SMILESCCSc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C24H20N2O2S/c1-2-29-22-9-8-18(14-20(22)24(27)28)19-15-21(16-6-4-3-5-7-16)26-23(19)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyIWKUZWPHFFVNDK-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.65
Rot. Bonds6

About 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (PubChem CID 147998284) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
PubChem CID147998284
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
SMILESCCSc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C24H20N2O2S/c1-2-29-22-9-8-18(14-20(22)24(27)28)19-15-21(16-6-4-3-5-7-16)26-23(19)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyIWKUZWPHFFVNDK-UHFFFAOYSA-N
XLogP5.65
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
CID 149359278
5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)-1H-pyridin-2-one
CID 148508782
(2-ethylsulfanylphenyl)-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)methanone
CID 91624751
[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-3H-pyrrol-2-yl]phenyl]-dimethylsulfanium
CID 160716030
tris(4-[5-(4-fluorophenyl)-2-(4-methylphenyl)-3H-pyrrol-4-yl]pyridine);4-[2-[4-(2-methylpropyl)phenyl]-5-phenyl-3H-pyrrol-4-yl]pyridine;5-[2-[4-(2-methylpropyl)phenyl]-4-pyridin-4-yl-3H-pyrrol-5-yl]-2,1,3-benzoxadiazole
CID 159820079
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
CID 71380958
2-[(2-ethylsulfanylbenzoyl)amino]benzoic acid
CID 17204466
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170
3-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 3348527
2-ethylsulfanyl-5-phenylaniline
CID 68787727
2-aminobenzoic acid;4-phenylpyridine
CID 139196914
2,5-dipyridin-4-ylterephthalic acid
CID 163197795

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The IUPAC name of 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (CID 147998284) is 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is CCSc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The InChIKey is IWKUZWPHFFVNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-2-29-22-9-8-18(14-20(22)24(27)28)19-15-21(16-6-4-3-5-7-16)26-23(19)17-10-12-25-13-11-17/h3-14H,2,15H2,1H3,(H,27,28).
What are the key properties of 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid has a molecular weight of 400.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is sourced from PubChem (CID 147998284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).