[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C17H23NO3S — CID 24819669

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C
InChIInChI=1S/C17H23NO3S/c1-12-6-3-4-8-15(12)18-17(20)13(2)21-16(19)10-9-14-7-5-11-22-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+
InChIKeyXFAYCURSJBVIJG-MDZDMXLPSA-N
MW321.44 g/mol
LogP3.39
Rot. Bonds5

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 24819669) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID24819669
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C
InChIInChI=1S/C17H23NO3S/c1-12-6-3-4-8-15(12)18-17(20)13(2)21-16(19)10-9-14-7-5-11-22-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+
InChIKeyXFAYCURSJBVIJG-MDZDMXLPSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 24819669) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is CC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is XFAYCURSJBVIJG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-6-3-4-8-15(12)18-17(20)13(2)21-16(19)10-9-14-7-5-11-22-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+.
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 321.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 24819669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).