ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate

C20H25N3O5S — CID 170861139

IUPACethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)CN2CCN(C)CC2)c1C
InChIInChI=1S/C20H25N3O5S/c1-4-27-20(26)16-13(2)17(14(24)12-23-9-7-22(3)8-10-23)29-19(16)21-18(25)15-6-5-11-28-15/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25)
InChIKeyQIMOHUUYCCESSG-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate

ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate (PubChem CID 170861139) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate
PubChem CID170861139
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)CN2CCN(C)CC2)c1C
InChIInChI=1S/C20H25N3O5S/c1-4-27-20(26)16-13(2)17(14(24)12-23-9-7-22(3)8-10-23)29-19(16)21-18(25)15-6-5-11-28-15/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25)
InChIKeyQIMOHUUYCCESSG-UHFFFAOYSA-N
XLogP2.51
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 2-(furan-2-carbonylamino)-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3117483
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1131605
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 45361885
methyl 2-(furan-2-carbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1130436
diethyl 5-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8919026
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368981
diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 98141933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate (CID 170861139) is ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)CN2CCN(C)CC2)c1C.
What is the InChIKey of ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate?
The InChIKey is QIMOHUUYCCESSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-27-20(26)16-13(2)17(14(24)12-23-9-7-22(3)8-10-23)29-19(16)21-18(25)15-6-5-11-28-15/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25).
What are the key properties of ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate?
ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-carbonylamino)-4-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]thiophene-3-carboxylate is sourced from PubChem (CID 170861139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).