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

C26H31N3O3S — CID 53323944

IUPACmethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O3S/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)
InChIKeyYIIGLOMUVPFLJH-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.05
Rot. Bonds8

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

methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 53323944) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 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.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID53323944
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Namemethyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O3S/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)
InChIKeyYIIGLOMUVPFLJH-UHFFFAOYSA-N
XLogP5.05
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.05
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?
The IUPAC name of methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate (CID 53323944) is methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate.
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?
The canonical SMILES for methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.
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?
The InChIKey is YIIGLOMUVPFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/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).
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?
methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 5.05, 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 is sourced from PubChem (CID 53323944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).