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

C21H26N4O4S — CID 4691794

IUPACethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc(C(C)=O)c1C
InChIInChI=1S/C21H26N4O4S/c1-4-29-21(28)18-14(2)19(15(3)26)30-20(18)23-17(27)13-24-9-11-25(12-10-24)16-7-5-6-8-22-16/h5-8H,4,9-13H2,1-3H3,(H,23,27)
InChIKeyRTLFCZXPLWMTFC-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.59
Rot. Bonds7

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

ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 4691794) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID4691794
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc(C(C)=O)c1C
InChIInChI=1S/C21H26N4O4S/c1-4-29-21(28)18-14(2)19(15(3)26)30-20(18)23-17(27)13-24-9-11-25(12-10-24)16-7-5-6-8-22-16/h5-8H,4,9-13H2,1-3H3,(H,23,27)
InChIKeyRTLFCZXPLWMTFC-UHFFFAOYSA-N
XLogP2.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3968528
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 4691794) is ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RTLFCZXPLWMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-29-21(28)18-14(2)19(15(3)26)30-20(18)23-17(27)13-24-9-11-25(12-10-24)16-7-5-6-8-22-16/h5-8H,4,9-13H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4691794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).