ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate

C20H18N2O6S3 — CID 101036688

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c(-c2cccs2)sc(-c2cccs2)c1NC(=O)C(=O)OCC
InChIInChI=1S/C20H18N2O6S3/c1-3-27-19(25)17(23)21-13-14(22-18(24)20(26)28-4-2)16(12-8-6-10-30-12)31-15(13)11-7-5-9-29-11/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyCQNKCLFFCAMHRJ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.21
Rot. Bonds6

About ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate

ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate (PubChem CID 101036688) has the molecular formula C20H18N2O6S3 and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
PubChem CID101036688
Molecular FormulaC20H18N2O6S3
Molecular Weight478.57 g/mol
Exact Mass478.03
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c(-c2cccs2)sc(-c2cccs2)c1NC(=O)C(=O)OCC
InChIInChI=1S/C20H18N2O6S3/c1-3-27-19(25)17(23)21-13-14(22-18(24)20(26)28-4-2)16(12-8-6-10-30-12)31-15(13)11-7-5-9-29-11/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyCQNKCLFFCAMHRJ-UHFFFAOYSA-N
XLogP4.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate
CID 15422593
diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
CID 44556988
ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
CID 3189536
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
ethyl 2-[[1-[(2-ethoxy-2-oxoacetyl)amino]naphthalen-2-yl]amino]-2-oxoacetate
CID 15066353
ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 3158223
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
ethyl 2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]acetate
CID 110289998
ethyl 2-oxo-2-[[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]acetate
CID 136605144
2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate (CID 101036688) is ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1c(-c2cccs2)sc(-c2cccs2)c1NC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate?
The InChIKey is CQNKCLFFCAMHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S3/c1-3-27-19(25)17(23)21-13-14(22-18(24)20(26)28-4-2)16(12-8-6-10-30-12)31-15(13)11-7-5-9-29-11/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate has a molecular weight of 478.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 101036688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).