methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate

C14H23NO2S — CID 103868511

IUPACmethyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
SMILESCCCCC(NCc1sccc1CC)C(=O)OC
InChIInChI=1S/C14H23NO2S/c1-4-6-7-12(14(16)17-3)15-10-13-11(5-2)8-9-18-13/h8-9,12,15H,4-7,10H2,1-3H3
InChIKeyNVGMRRLYCSHINK-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.13
Rot. Bonds8

About methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate

methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate (PubChem CID 103868511) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
PubChem CID103868511
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
SMILESCCCCC(NCc1sccc1CC)C(=O)OC
InChIInChI=1S/C14H23NO2S/c1-4-6-7-12(14(16)17-3)15-10-13-11(5-2)8-9-18-13/h8-9,12,15H,4-7,10H2,1-3H3
InChIKeyNVGMRRLYCSHINK-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate?
The IUPAC name of methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate (CID 103868511) is methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate.
What is the SMILES notation for methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate?
The canonical SMILES for methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate is CCCCC(NCc1sccc1CC)C(=O)OC.
What is the InChIKey of methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate?
The InChIKey is NVGMRRLYCSHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-6-7-12(14(16)17-3)15-10-13-11(5-2)8-9-18-13/h8-9,12,15H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate?
methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate has a molecular weight of 269.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate is sourced from PubChem (CID 103868511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).