ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid

C21H26N2O7S2 — CID 45042461

IUPACethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S2.C2H2O4/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2;3-1(4)2(5)6/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyAQYAGJIYKYQHDU-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid

ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid (PubChem CID 45042461) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
PubChem CID45042461
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S2.C2H2O4/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2;3-1(4)2(5)6/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyAQYAGJIYKYQHDU-UHFFFAOYSA-N
XLogP3.62
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55853038
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
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
ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55996516
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 71904417
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid?
The IUPAC name of ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid (CID 45042461) is ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid?
The canonical SMILES for ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCCC1C.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid?
The InChIKey is AQYAGJIYKYQHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2.C2H2O4/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2;3-1(4)2(5)6/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3,(H,20,22);(H,3,4)(H,5,6).
What are the key properties of ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid?
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 45042461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).