methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate

C19H25N5O3S — CID 6468452

IUPACmethyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN2CCN(c3ncccn3)CC2)c1C(=O)OC
InChIInChI=1S/C19H25N5O3S/c1-4-14-13(2)28-17(16(14)18(26)27-3)22-15(25)12-23-8-10-24(11-9-23)19-20-6-5-7-21-19/h5-7H,4,8-12H2,1-3H3,(H,22,25)
InChIKeyAYTNNSXEDXRCAD-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.96
Rot. Bonds6

About methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 6468452) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID6468452
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Namemethyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN2CCN(c3ncccn3)CC2)c1C(=O)OC
InChIInChI=1S/C19H25N5O3S/c1-4-14-13(2)28-17(16(14)18(26)27-3)22-15(25)12-23-8-10-24(11-9-23)19-20-6-5-7-21-19/h5-7H,4,8-12H2,1-3H3,(H,22,25)
InChIKeyAYTNNSXEDXRCAD-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 6468452) is methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CN2CCN(c3ncccn3)CC2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is AYTNNSXEDXRCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-4-14-13(2)28-17(16(14)18(26)27-3)22-15(25)12-23-8-10-24(11-9-23)19-20-6-5-7-21-19/h5-7H,4,8-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6468452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).