4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid

C25H29N3O3S — CID 53322610

IUPAC4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C25H29N3O3S/c1-14(2)9-21-19(11-26)24(17-7-5-15(3)6-8-17)18(16(4)27-21)10-23(29)28-22-13-32-12-20(22)25(30)31/h5-8,12-14H,9-11,26H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyGHZVFAUREWYOIR-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.96
Rot. Bonds8

About 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid

4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid (PubChem CID 53322610) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid
PubChem CID53322610
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C25H29N3O3S/c1-14(2)9-21-19(11-26)24(17-7-5-15(3)6-8-17)18(16(4)27-21)10-23(29)28-22-13-32-12-20(22)25(30)31/h5-8,12-14H,9-11,26H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyGHZVFAUREWYOIR-UHFFFAOYSA-N
XLogP4.96
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic 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

Methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
CID 69442708
4-[[2-[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride
CID 69445419
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
4-[[(6-Thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
CID 54760398
4-[2-[(3-Amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid
CID 148648834
3-[2-[(3-Amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid
CID 153311115
3-[2-[(3-Amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;hydrochloride
CID 155545972
US20230348450, Example 62
CID 162757110
2-[3-[5-(2-Fluorophenyl)-2-pyridinyl]propanoylamino]thiophene-3-carboxylic acid
CID 16047821
Methyl 4-({[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]acetyl}amino)thiophene-3-carboxylate dihydrochloride
CID 53323944
2-(6-Bromo-2-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 89974629

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid (CID 53322610) is 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid is Cc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid?
The InChIKey is GHZVFAUREWYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-14(2)9-21-19(11-26)24(17-7-5-15(3)6-8-17)18(16(4)27-21)10-23(29)28-22-13-32-12-20(22)25(30)31/h5-8,12-14H,9-11,26H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid?
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid has a molecular weight of 451.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53322610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).