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

C26H33Cl2N3O3S — CID 69442708

IUPACmethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C26H31N3O3S.2ClH/c1-15(2)10-22-20(12-27)25(18-8-6-16(3)7-9-18)19(17(4)28-22)11-24(30)29-23-14-33-13-21(23)26(31)32-5;;/h6-9,13-15H,10-12,27H2,1-5H3,(H,29,30);2*1H
InChIKeyBARHZYPXOUQPBM-UHFFFAOYSA-N
MW538.54 g/mol
LogP5.90
Rot. Bonds8

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

methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride (PubChem CID 69442708) has the molecular formula C26H33Cl2N3O3S and a molecular weight of 538.54 g/mol. Its IUPAC name is methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
PubChem CID69442708
Molecular FormulaC26H33Cl2N3O3S
Molecular Weight538.54 g/mol
Exact Mass537.16
IUPAC Namemethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C26H31N3O3S.2ClH/c1-15(2)10-22-20(12-27)25(18-8-6-16(3)7-9-18)19(17(4)28-22)11-24(30)29-23-14-33-13-21(23)26(31)32-5;;/h6-9,13-15H,10-12,27H2,1-5H3,(H,29,30);2*1H
InChIKeyBARHZYPXOUQPBM-UHFFFAOYSA-N
XLogP5.90
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride (CID 69442708) is methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride is COC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl.
What is the InChIKey of methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride?
The InChIKey is BARHZYPXOUQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S.2ClH/c1-15(2)10-22-20(12-27)25(18-8-6-16(3)7-9-18)19(17(4)28-22)11-24(30)29-23-14-33-13-21(23)26(31)32-5;;/h6-9,13-15H,10-12,27H2,1-5H3,(H,29,30);2*1H.
What are the key properties of methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride?
methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride has a molecular weight of 538.54 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride is sourced from PubChem (CID 69442708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).