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

C22H26N2O2S — CID 20891373

IUPAC2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNCCc2cccs2)c(C(=O)O)c1C
InChIInChI=1S/C22H26N2O2S/c1-15-7-4-5-8-18(15)14-24-16(2)20(21(17(24)3)22(25)26)13-23-11-10-19-9-6-12-27-19/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyWSGAWVLHHXQWQG-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.55
Rot. Bonds8

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

2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891373) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20891373
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNCCc2cccs2)c(C(=O)O)c1C
InChIInChI=1S/C22H26N2O2S/c1-15-7-4-5-8-18(15)14-24-16(2)20(21(17(24)3)22(25)26)13-23-11-10-19-9-6-12-27-19/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyWSGAWVLHHXQWQG-UHFFFAOYSA-N
XLogP4.55
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891371
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891529
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891701
1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
CID 20957790
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957689
N-[2-(2-methylphenyl)ethyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8834788
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62556651

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid (CID 20891373) is 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid is Cc1ccccc1Cn1c(C)c(CNCCc2cccs2)c(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is WSGAWVLHHXQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-7-4-5-8-18(15)14-24-16(2)20(21(17(24)3)22(25)26)13-23-11-10-19-9-6-12-27-19/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).