ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C21H20N2O6S3 — CID 55484502

IUPACethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)C(C)NC(=O)c1cccs1
InChIInChI=1S/C21H20N2O6S3/c1-3-28-21(27)17-13(14-6-4-8-30-14)11-32-19(17)23-16(24)10-29-20(26)12(2)22-18(25)15-7-5-9-31-15/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIYGCVWGVKYTWKD-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.01
Rot. Bonds9

About ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55484502) has the molecular formula C21H20N2O6S3 and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID55484502
Molecular FormulaC21H20N2O6S3
Molecular Weight492.60 g/mol
Exact Mass492.05
IUPAC Nameethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)C(C)NC(=O)c1cccs1
InChIInChI=1S/C21H20N2O6S3/c1-3-28-21(27)17-13(14-6-4-8-30-14)11-32-19(17)23-16(24)10-29-20(26)12(2)22-18(25)15-7-5-9-31-15/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIYGCVWGVKYTWKD-UHFFFAOYSA-N
XLogP4.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484333
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55484502) is ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)C(C)NC(=O)c1cccs1.
What is the InChIKey of ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is IYGCVWGVKYTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S3/c1-3-28-21(27)17-13(14-6-4-8-30-14)11-32-19(17)23-16(24)10-29-20(26)12(2)22-18(25)15-7-5-9-31-15/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55484502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).