ethyl 2-(thiophen-2-ylmethylamino)heptanoate

C14H23NO2S — CID 54895021

IUPACethyl 2-(thiophen-2-ylmethylamino)heptanoate
SMILESCCCCCC(NCc1cccs1)C(=O)OCC
InChIInChI=1S/C14H23NO2S/c1-3-5-6-9-13(14(16)17-4-2)15-11-12-8-7-10-18-12/h7-8,10,13,15H,3-6,9,11H2,1-2H3
InChIKeyFINSRGFJXIYZGC-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.35
Rot. Bonds9

About ethyl 2-(thiophen-2-ylmethylamino)heptanoate

ethyl 2-(thiophen-2-ylmethylamino)heptanoate (PubChem CID 54895021) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is ethyl 2-(thiophen-2-ylmethylamino)heptanoate.

Molecular Properties

Compound Nameethyl 2-(thiophen-2-ylmethylamino)heptanoate
PubChem CID54895021
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-(thiophen-2-ylmethylamino)heptanoate
SMILESCCCCCC(NCc1cccs1)C(=O)OCC
InChIInChI=1S/C14H23NO2S/c1-3-5-6-9-13(14(16)17-4-2)15-11-12-8-7-10-18-12/h7-8,10,13,15H,3-6,9,11H2,1-2H3
InChIKeyFINSRGFJXIYZGC-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
2-N-(thiophen-2-ylmethyl)hexane-1,2-diamine
CID 65379566
ethyl N-(thiophen-2-ylmethylcarbamothioyl)carbamate
CID 2824600
ethyl 2-(1,3-thiazol-5-ylmethylamino)pentanoate
CID 104589369
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thiophen-2-ylmethylamino)heptanoate?
The IUPAC name of ethyl 2-(thiophen-2-ylmethylamino)heptanoate (CID 54895021) is ethyl 2-(thiophen-2-ylmethylamino)heptanoate.
What is the SMILES notation for ethyl 2-(thiophen-2-ylmethylamino)heptanoate?
The canonical SMILES for ethyl 2-(thiophen-2-ylmethylamino)heptanoate is CCCCCC(NCc1cccs1)C(=O)OCC.
What is the InChIKey of ethyl 2-(thiophen-2-ylmethylamino)heptanoate?
The InChIKey is FINSRGFJXIYZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-5-6-9-13(14(16)17-4-2)15-11-12-8-7-10-18-12/h7-8,10,13,15H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 2-(thiophen-2-ylmethylamino)heptanoate?
ethyl 2-(thiophen-2-ylmethylamino)heptanoate has a molecular weight of 269.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiophen-2-ylmethylamino)heptanoate is sourced from PubChem (CID 54895021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).