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

C25H31Cl2N3O3S — CID 69445419

IUPAC4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C25H29N3O3S.2ClH/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);2*1H
InChIKeyRIZZKHQMZTZSMA-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.81
Rot. Bonds8

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

4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride (PubChem CID 69445419) has the molecular formula C25H31Cl2N3O3S and a molecular weight of 524.51 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;dihydrochloride.

Molecular Properties

Compound Name4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride
PubChem CID69445419
Molecular FormulaC25H31Cl2N3O3S
Molecular Weight524.51 g/mol
Exact Mass523.15
IUPAC Name4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C25H29N3O3S.2ClH/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);2*1H
InChIKeyRIZZKHQMZTZSMA-UHFFFAOYSA-N
XLogP5.81
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
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;hydrochloride
CID 155545972
2-[3-[5-(2-Fluorophenyl)-2-pyridinyl]propanoylamino]thiophene-3-carboxylic acid
CID 16047821
4-({[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]acetyl}amino)thiophene-3-carboxylic acid dihydrochloride
CID 53322610
Methyl 4-({[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]acetyl}amino)thiophene-3-carboxylate dihydrochloride
CID 53323944
4-[3-[5-(2-Fluorophenyl)-2-pyridinyl]propanoylamino]thiophene-3-carboxylic acid
CID 91094278
3-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 25026075
3-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 25026077
Methyl 4-methyl-3-(4-(pyridin-3-yl)benzamido)thiophene-2-carboxylate
CID 177256446
4-[(3-fluorobenzoyl)amino]-2-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid
CID 144157496

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;dihydrochloride?
The IUPAC name of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride (CID 69445419) is 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
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;dihydrochloride?
The InChIKey is RIZZKHQMZTZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.2ClH/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);2*1H.
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;dihydrochloride?
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylic acid;dihydrochloride has a molecular weight of 524.51 g/mol, XLogP of 5.81, 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;dihydrochloride is sourced from PubChem (CID 69445419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).