3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C23H20N2O3S — CID 141455288

IUPAC3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CNS(=O)C3CC3)c2)c1-n1cccc1
InChIInChI=1S/C23H20N2O3S/c26-23(27)21-8-4-7-19(22(21)25-13-1-2-14-25)10-9-17-5-3-6-18(15-17)16-24-29(28)20-11-12-20/h1-8,13-15,20,24H,11-12,16H2,(H,26,27)
InChIKeySRPXJFCYFNJPRU-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.49
Rot. Bonds6

About 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 141455288) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID141455288
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CNS(=O)C3CC3)c2)c1-n1cccc1
InChIInChI=1S/C23H20N2O3S/c26-23(27)21-8-4-7-19(22(21)25-13-1-2-14-25)10-9-17-5-3-6-18(15-17)16-24-29(28)20-11-12-20/h1-8,13-15,20,24H,11-12,16H2,(H,26,27)
InChIKeySRPXJFCYFNJPRU-UHFFFAOYSA-N
XLogP3.49
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
CID 135360821
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 141455288) is 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(C#Cc2cccc(CNS(=O)C3CC3)c2)c1-n1cccc1.
What is the InChIKey of 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is SRPXJFCYFNJPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-23(27)21-8-4-7-19(22(21)25-13-1-2-14-25)10-9-17-5-3-6-18(15-17)16-24-29(28)20-11-12-20/h1-8,13-15,20,24H,11-12,16H2,(H,26,27).
What are the key properties of 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 141455288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).