[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

C16H21NO3S — CID 4790421

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)NC1CCCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-13-6-3-1-2-4-7-13)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,1-4,6-7,12H2,(H,17,18)
InChIKeyROEINARMPGSEFP-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.14
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 4790421) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID4790421
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)NC1CCCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-13-6-3-1-2-4-7-13)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,1-4,6-7,12H2,(H,17,18)
InChIKeyROEINARMPGSEFP-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (CID 4790421) is [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)C=Cc1cccs1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is ROEINARMPGSEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-13-6-3-1-2-4-7-13)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,1-4,6-7,12H2,(H,17,18).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 307.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4790421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).