methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate

C14H19NO3S — CID 43404616

IUPACmethyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)7-3-2-4-10-15-13(16)9-8-12-6-5-11-19-12/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)/b9-8+
InChIKeyXMHBYJHCYJGKCY-CMDGGOBGSA-N
MW281.38 g/mol
LogP2.61
Rot. Bonds8

About methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate

methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate (PubChem CID 43404616) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate
PubChem CID43404616
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)7-3-2-4-10-15-13(16)9-8-12-6-5-11-19-12/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)/b9-8+
InChIKeyXMHBYJHCYJGKCY-CMDGGOBGSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate (CID 43404616) is methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate?
The InChIKey is XMHBYJHCYJGKCY-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-14(17)7-3-2-4-10-15-13(16)9-8-12-6-5-11-19-12/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)/b9-8+.
What are the key properties of methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate?
methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate has a molecular weight of 281.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 43404616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).