1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid

C22H26N2O3S — CID 20957825

IUPAC1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCc3cccs3)c(C(=O)O)c2C)c1
InChIInChI=1S/C22H26N2O3S/c1-15-20(13-23-10-9-19-8-5-11-28-19)21(22(25)26)16(2)24(15)14-17-6-4-7-18(12-17)27-3/h4-8,11-12,23H,9-10,13-14H2,1-3H3,(H,25,26)
InChIKeyWSJUJCQCVFKNOB-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.25
Rot. Bonds9

About 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957825) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20957825
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCc3cccs3)c(C(=O)O)c2C)c1
InChIInChI=1S/C22H26N2O3S/c1-15-20(13-23-10-9-19-8-5-11-28-19)21(22(25)26)16(2)24(15)14-17-6-4-7-18(12-17)27-3/h4-8,11-12,23H,9-10,13-14H2,1-3H3,(H,25,26)
InChIKeyWSJUJCQCVFKNOB-UHFFFAOYSA-N
XLogP4.25
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891373
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957689
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20957628
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957707
N-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110295233

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid (CID 20957825) is 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid is COc1cccc(Cn2c(C)c(CNCCc3cccs3)c(C(=O)O)c2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is WSJUJCQCVFKNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-20(13-23-10-9-19-8-5-11-28-19)21(22(25)26)16(2)24(15)14-17-6-4-7-18(12-17)27-3/h4-8,11-12,23H,9-10,13-14H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).