3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C25H22N4O4S — CID 118078224

IUPAC3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ncc(C(NS(=O)O)c2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C25H22N4O4S/c1-17-26-16-22(28(17)2)23(27-34(32)33)19-11-8-18(9-12-19)10-13-20-6-5-7-21(25(30)31)24(20)29-14-3-4-15-29/h3-9,11-12,14-16,23,27H,1-2H3,(H,30,31)(H,32,33)
InChIKeyMBPQMQHUSKNEFO-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.43
Rot. Bonds6

About 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078224) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID118078224
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ncc(C(NS(=O)O)c2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C25H22N4O4S/c1-17-26-16-22(28(17)2)23(27-34(32)33)19-11-8-18(9-12-19)10-13-20-6-5-7-21(25(30)31)24(20)29-14-3-4-15-29/h3-9,11-12,14-16,23,27H,1-2H3,(H,30,31)(H,32,33)
InChIKeyMBPQMQHUSKNEFO-UHFFFAOYSA-N
XLogP3.43
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
CID 118078065
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid
CID 175228818
1-(4-bromophenyl)-1-(2,3-dimethylimidazol-4-yl)-N-methylmethanamine
CID 114283396
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 118078327
2-(2,3-dimethylimidazol-4-yl)-2-hydroxyacetic acid
CID 82412586

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 118078224) is 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is Cc1ncc(C(NS(=O)O)c2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C.
What is the InChIKey of 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is MBPQMQHUSKNEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-17-26-16-22(28(17)2)23(27-34(32)33)19-11-8-18(9-12-19)10-13-20-6-5-7-21(25(30)31)24(20)29-14-3-4-15-29/h3-9,11-12,14-16,23,27H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 474.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).