4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate

C16H20N4O4S — CID 141432116

IUPAC4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC(N)N)csc1NCc1ccncc1
InChIInChI=1S/C16H20N4O4S/c1-2-23-16(22)13-11(15(21)24-8-12(17)18)9-25-14(13)20-7-10-3-5-19-6-4-10/h3-6,9,12,20H,2,7-8,17-18H2,1H3
InChIKeyARUDXEAEFQKBHM-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.33
Rot. Bonds8

About 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate

4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate (PubChem CID 141432116) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate
PubChem CID141432116
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC(N)N)csc1NCc1ccncc1
InChIInChI=1S/C16H20N4O4S/c1-2-23-16(22)13-11(15(21)24-8-12(17)18)9-25-14(13)20-7-10-3-5-19-6-4-10/h3-6,9,12,20H,2,7-8,17-18H2,1H3
InChIKeyARUDXEAEFQKBHM-UHFFFAOYSA-N
XLogP1.33
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate?
The IUPAC name of 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate (CID 141432116) is 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate.
What is the SMILES notation for 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate?
The canonical SMILES for 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC(N)N)csc1NCc1ccncc1.
What is the InChIKey of 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate?
The InChIKey is ARUDXEAEFQKBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-2-23-16(22)13-11(15(21)24-8-12(17)18)9-25-14(13)20-7-10-3-5-19-6-4-10/h3-6,9,12,20H,2,7-8,17-18H2,1H3.
What are the key properties of 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate?
4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate has a molecular weight of 364.43 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-diaminoethyl) 3-O-ethyl 2-(pyridin-4-ylmethylamino)thiophene-3,4-dicarboxylate is sourced from PubChem (CID 141432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).