diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate

C17H24N2O5S — CID 1252889

IUPACdiethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H24N2O5S/c1-4-23-16(21)13-11(3)14(17(22)24-5-2)25-15(13)18-12(20)10-19-8-6-7-9-19/h4-10H2,1-3H3,(H,18,20)
InChIKeyDTJBJPHFHVUZSA-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.44
Rot. Bonds7

About diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 1252889) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID1252889
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namediethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H24N2O5S/c1-4-23-16(21)13-11(3)14(17(22)24-5-2)25-15(13)18-12(20)10-19-8-6-7-9-19/h4-10H2,1-3H3,(H,18,20)
InChIKeyDTJBJPHFHVUZSA-UHFFFAOYSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate (CID 1252889) is diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is DTJBJPHFHVUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-4-23-16(21)13-11(3)14(17(22)24-5-2)25-15(13)18-12(20)10-19-8-6-7-9-19/h4-10H2,1-3H3,(H,18,20).
What are the key properties of diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1252889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).