ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C19H17N3O5S2 — CID 166213461

IUPACethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1cncnc1
InChIInChI=1S/C19H17N3O5S2/c1-2-26-19(25)17-13(14-4-3-5-28-14)10-29-18(17)22-15(23)9-27-16(24)6-12-7-20-11-21-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,22,23)
InChIKeyRDMWDMBTPKIXIE-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 166213461) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID166213461
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Nameethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1cncnc1
InChIInChI=1S/C19H17N3O5S2/c1-2-26-19(25)17-13(14-4-3-5-28-14)10-29-18(17)22-15(23)9-27-16(24)6-12-7-20-11-21-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,22,23)
InChIKeyRDMWDMBTPKIXIE-UHFFFAOYSA-N
XLogP3.17
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 4782974
[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-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 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 166213461) is ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1cncnc1.
What is the InChIKey of ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is RDMWDMBTPKIXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-2-26-19(25)17-13(14-4-3-5-28-14)10-29-18(17)22-15(23)9-27-16(24)6-12-7-20-11-21-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 166213461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).