ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

C21H26N2O5S2 — CID 5131629

IUPACethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H26N2O5S2/c1-3-27-20(25)14-7-9-23(10-8-14)12-17(24)22-19-18(21(26)28-4-2)15(13-30-19)16-6-5-11-29-16/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,22,24)
InChIKeyDSNKIPCBKKVPGF-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.87
Rot. Bonds8

About ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 5131629) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID5131629
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Nameethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H26N2O5S2/c1-3-27-20(25)14-7-9-23(10-8-14)12-17(24)22-19-18(21(26)28-4-2)15(13-30-19)16-6-5-11-29-16/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,22,24)
InChIKeyDSNKIPCBKKVPGF-UHFFFAOYSA-N
XLogP3.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55853038
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-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperidine-4-carboxylate
CID 42884527
ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112766967
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 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 5131629) is ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is DSNKIPCBKKVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-3-27-20(25)14-7-9-23(10-8-14)12-17(24)22-19-18(21(26)28-4-2)15(13-30-19)16-6-5-11-29-16/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 5131629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).