3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C26H23N3O3S — CID 166723929

IUPAC3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C26H23N3O3S/c1-19-8-15-24(28(19)2)33(32)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31)
InChIKeyBUCGONHVLOENJY-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.03
Rot. Bonds6

About 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 166723929) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID166723929
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C26H23N3O3S/c1-19-8-15-24(28(19)2)33(32)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31)
InChIKeyBUCGONHVLOENJY-UHFFFAOYSA-N
XLogP4.03
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078224
3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
CID 118078065
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
CID 118078232
2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
CID 135360821
3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 118078327
2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
CID 142972034

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 166723929) is 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is Cc1ccc(S(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C.
What is the InChIKey of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is BUCGONHVLOENJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-19-8-15-24(28(19)2)33(32)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 457.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 166723929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).