ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C25H33N3O5S2 — CID 51109311

IUPACethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H33N3O5S2/c1-4-33-25(30)23-22(19-7-5-17(2)6-8-19)18(3)34-24(23)26-21(29)15-27-10-12-28(13-11-27)20-9-14-35(31,32)16-20/h5-8,20H,4,9-16H2,1-3H3,(H,26,29)
InChIKeyRKUONYXEPWVGKI-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 51109311) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID51109311
Molecular FormulaC25H33N3O5S2
Molecular Weight519.69 g/mol
Exact Mass519.19
IUPAC Nameethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H33N3O5S2/c1-4-33-25(30)23-22(19-7-5-17(2)6-8-19)18(3)34-24(23)26-21(29)15-27-10-12-28(13-11-27)20-9-14-35(31,32)16-20/h5-8,20H,4,9-16H2,1-3H3,(H,26,29)
InChIKeyRKUONYXEPWVGKI-UHFFFAOYSA-N
XLogP2.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.95
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

ethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 86854578
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CID 27158130
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2449414
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CID 22193922
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2109826
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
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ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2928777
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 112826257
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
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CID 7825650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 51109311) is ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is RKUONYXEPWVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-4-33-25(30)23-22(19-7-5-17(2)6-8-19)18(3)34-24(23)26-21(29)15-27-10-12-28(13-11-27)20-9-14-35(31,32)16-20/h5-8,20H,4,9-16H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 51109311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).