cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate

C16H21NO3S — CID 78802061

IUPACcyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1ccsc1)OCC1CC=CCC1
InChIInChI=1S/C16H21NO3S/c18-15(20-11-13-5-2-1-3-6-13)7-4-9-17-16(19)14-8-10-21-12-14/h1-2,8,10,12-13H,3-7,9,11H2,(H,17,19)
InChIKeyROPDKBFYZVSBEP-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.16
Rot. Bonds7

About cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate

cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 78802061) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate
PubChem CID78802061
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namecyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(CCCNC(=O)c1ccsc1)OCC1CC=CCC1
InChIInChI=1S/C16H21NO3S/c18-15(20-11-13-5-2-1-3-6-13)7-4-9-17-16(19)14-8-10-21-12-14/h1-2,8,10,12-13H,3-7,9,11H2,(H,17,19)
InChIKeyROPDKBFYZVSBEP-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate (CID 78802061) is cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate is O=C(CCCNC(=O)c1ccsc1)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is ROPDKBFYZVSBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(20-11-13-5-2-1-3-6-13)7-4-9-17-16(19)14-8-10-21-12-14/h1-2,8,10,12-13H,3-7,9,11H2,(H,17,19).
What are the key properties of cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate?
cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 307.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 78802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).