ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate

C13H20N2O2S — CID 54890346

IUPACethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate
SMILESCCOC(=O)C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C13H20N2O2S/c1-2-17-13(16)12(11-4-9-18-10-11)15-7-3-5-14-6-8-15/h4,9-10,12,14H,2-3,5-8H2,1H3
InChIKeyUPDGJQHBUXLBCC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate

ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate (PubChem CID 54890346) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate
PubChem CID54890346
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate
SMILESCCOC(=O)C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C13H20N2O2S/c1-2-17-13(16)12(11-4-9-18-10-11)15-7-3-5-14-6-8-15/h4,9-10,12,14H,2-3,5-8H2,1H3
InChIKeyUPDGJQHBUXLBCC-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate?
The IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate (CID 54890346) is ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate.
What is the SMILES notation for ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate?
The canonical SMILES for ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate is CCOC(=O)C(c1ccsc1)N1CCCNCC1.
What is the InChIKey of ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate?
The InChIKey is UPDGJQHBUXLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-17-13(16)12(11-4-9-18-10-11)15-7-3-5-14-6-8-15/h4,9-10,12,14H,2-3,5-8H2,1H3.
What are the key properties of ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate?
ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate has a molecular weight of 268.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepan-1-yl)-2-thiophen-3-ylacetate is sourced from PubChem (CID 54890346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).