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'}

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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).