ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate

C19H18N2O5S2 — CID 18207115

IUPACethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2sccc2-n2cccc2)cc1C
InChIInChI=1S/C19H18N2O5S2/c1-3-25-18(23)16-12(2)10-15(28-16)20-14(22)11-26-19(24)17-13(6-9-27-17)21-7-4-5-8-21/h4-10H,3,11H2,1-2H3,(H,20,22)
InChIKeyQGZJIGPRTLXZEI-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.88
Rot. Bonds7

About ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 18207115) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID18207115
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Nameethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2sccc2-n2cccc2)cc1C
InChIInChI=1S/C19H18N2O5S2/c1-3-25-18(23)16-12(2)10-15(28-16)20-14(22)11-26-19(24)17-13(6-9-27-17)21-7-4-5-8-21/h4-10H,3,11H2,1-2H3,(H,20,22)
InChIKeyQGZJIGPRTLXZEI-UHFFFAOYSA-N
XLogP3.88
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate (CID 18207115) is ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2sccc2-n2cccc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is QGZJIGPRTLXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-3-25-18(23)16-12(2)10-15(28-16)20-14(22)11-26-19(24)17-13(6-9-27-17)21-7-4-5-8-21/h4-10H,3,11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-(3-pyrrol-1-ylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 18207115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).