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

C24H27N5O3S — CID 27158130

IUPACethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-3-32-23(31)21-20(18-8-5-4-6-9-18)17(2)33-22(21)27-19(30)16-28-12-14-29(15-13-28)24-25-10-7-11-26-24/h4-11H,3,12-16H2,1-2H3,(H,27,30)
InChIKeyHXCVMAFJEQMCDE-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.45
Rot. Bonds7

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

ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 27158130) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID27158130
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Nameethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-3-32-23(31)21-20(18-8-5-4-6-9-18)17(2)33-22(21)27-19(30)16-28-12-14-29(15-13-28)24-25-10-7-11-26-24/h4-11H,3,12-16H2,1-2H3,(H,27,30)
InChIKeyHXCVMAFJEQMCDE-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25498519
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794
methyl 2-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194662
methyl 2-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22193922
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 27158130) is ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HXCVMAFJEQMCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-3-32-23(31)21-20(18-8-5-4-6-9-18)17(2)33-22(21)27-19(30)16-28-12-14-29(15-13-28)24-25-10-7-11-26-24/h4-11H,3,12-16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27158130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).