[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H21NO3S — CID 2367113

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1
InChIInChI=1S/C16H21NO3S/c1-12-7-8-14(21-12)16(19)20-11-15(18)17-10-9-13-5-3-2-4-6-13/h5,7-8H,2-4,6,9-11H2,1H3,(H,17,18)
InChIKeyAHLLWLVQXYHYKH-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.22
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2367113) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2367113
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1
InChIInChI=1S/C16H21NO3S/c1-12-7-8-14(21-12)16(19)20-11-15(18)17-10-9-13-5-3-2-4-6-13/h5,7-8H,2-4,6,9-11H2,1H3,(H,17,18)
InChIKeyAHLLWLVQXYHYKH-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2367113) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is AHLLWLVQXYHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-7-8-14(21-12)16(19)20-11-15(18)17-10-9-13-5-3-2-4-6-13/h5,7-8H,2-4,6,9-11H2,1H3,(H,17,18).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2367113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).