ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C24H31FN4O4S — CID 55842152

IUPACethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O4S/c1-4-19-14-20(24(32)33-5-2)23(34-19)27-21(30)15-28-9-11-29(12-10-28)16(3)22(31)26-18-8-6-7-17(25)13-18/h6-8,13-14,16H,4-5,9-12,15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyQBTCUBWIAZMMGQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.21
Rot. Bonds9

About ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55842152) has the molecular formula C24H31FN4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID55842152
Molecular FormulaC24H31FN4O4S
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Nameethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O4S/c1-4-19-14-20(24(32)33-5-2)23(34-19)27-21(30)15-28-9-11-29(12-10-28)16(3)22(31)26-18-8-6-7-17(25)13-18/h6-8,13-14,16H,4-5,9-12,15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyQBTCUBWIAZMMGQ-UHFFFAOYSA-N
XLogP3.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513111
ethyl 5-ethyl-2-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55739030
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60512937
2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513249
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
2-[[(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 30625931
2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 30625921
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78900851

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 55842152) is ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QBTCUBWIAZMMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4S/c1-4-19-14-20(24(32)33-5-2)23(34-19)27-21(30)15-28-9-11-29(12-10-28)16(3)22(31)26-18-8-6-7-17(25)13-18/h6-8,13-14,16H,4-5,9-12,15H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55842152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).