heptyl 3-(thiophene-2-carbonylamino)propanoate

C15H23NO3S — CID 91704914

IUPACheptyl 3-(thiophene-2-carbonylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-5-6-11-19-14(17)9-10-16-15(18)13-8-7-12-20-13/h7-8,12H,2-6,9-11H2,1H3,(H,16,18)
InChIKeyVBTPZICVVMMEKL-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.38
Rot. Bonds10

About heptyl 3-(thiophene-2-carbonylamino)propanoate

heptyl 3-(thiophene-2-carbonylamino)propanoate (PubChem CID 91704914) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is heptyl 3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(thiophene-2-carbonylamino)propanoate
PubChem CID91704914
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nameheptyl 3-(thiophene-2-carbonylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-5-6-11-19-14(17)9-10-16-15(18)13-8-7-12-20-13/h7-8,12H,2-6,9-11H2,1H3,(H,16,18)
InChIKeyVBTPZICVVMMEKL-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of heptyl 3-(thiophene-2-carbonylamino)propanoate (CID 91704914) is heptyl 3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for heptyl 3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for heptyl 3-(thiophene-2-carbonylamino)propanoate is CCCCCCCOC(=O)CCNC(=O)c1cccs1.
What is the InChIKey of heptyl 3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is VBTPZICVVMMEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-3-4-5-6-11-19-14(17)9-10-16-15(18)13-8-7-12-20-13/h7-8,12H,2-6,9-11H2,1H3,(H,16,18).
What are the key properties of heptyl 3-(thiophene-2-carbonylamino)propanoate?
heptyl 3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 297.42 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 91704914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).