ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C20H25N3O5S2 — CID 55843325

IUPACethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)COC)CC1
InChIInChI=1S/C20H25N3O5S2/c1-3-28-20(26)18-14(15-5-4-10-29-15)13-30-19(18)21-16(24)11-22-6-8-23(9-7-22)17(25)12-27-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,24)
InChIKeyXCVGHJRVFQATRE-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.38
Rot. Bonds8

About ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55843325) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID55843325
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)COC)CC1
InChIInChI=1S/C20H25N3O5S2/c1-3-28-20(26)18-14(15-5-4-10-29-15)13-30-19(18)21-16(24)11-22-6-8-23(9-7-22)17(25)12-27-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,24)
InChIKeyXCVGHJRVFQATRE-UHFFFAOYSA-N
XLogP2.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.38
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 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55838479
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55853038
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112844681
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55843325) is ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)COC)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is XCVGHJRVFQATRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-3-28-20(26)18-14(15-5-4-10-29-15)13-30-19(18)21-16(24)11-22-6-8-23(9-7-22)17(25)12-27-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).