ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C24H32N4O6S2 — CID 4967999

IUPACethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc(C(=O)NC)c1C
InChIInChI=1S/C24H32N4O6S2/c1-6-34-24(31)20-17(4)21(22(30)25-5)35-23(20)26-19(29)14-27-9-11-28(12-10-27)36(32,33)18-13-15(2)7-8-16(18)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyLWICURFPYIIYOK-UHFFFAOYSA-N
MW536.68 g/mol
LogP2.15
Rot. Bonds8

About ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 4967999) has the molecular formula C24H32N4O6S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID4967999
Molecular FormulaC24H32N4O6S2
Molecular Weight536.68 g/mol
Exact Mass536.18
IUPAC Nameethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc(C(=O)NC)c1C
InChIInChI=1S/C24H32N4O6S2/c1-6-34-24(31)20-17(4)21(22(30)25-5)35-23(20)26-19(29)14-27-9-11-28(12-10-27)36(32,33)18-13-15(2)7-8-16(18)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyLWICURFPYIIYOK-UHFFFAOYSA-N
XLogP2.15
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2088389
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4852240
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8694377
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655732
diethyl 5-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17276194
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 4967999) is ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is LWICURFPYIIYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S2/c1-6-34-24(31)20-17(4)21(22(30)25-5)35-23(20)26-19(29)14-27-9-11-28(12-10-27)36(32,33)18-13-15(2)7-8-16(18)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,25,30)(H,26,29).
What are the key properties of ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 4967999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).