(thiophene-2-carbonylamino) propanoate

C8H9NO3S — CID 57189905

IUPAC(thiophene-2-carbonylamino) propanoate
SMILESCCC(=O)ONC(=O)c1cccs1
InChIInChI=1S/C8H9NO3S/c1-2-7(10)12-9-8(11)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,11)
InChIKeyLFSGXLGSWNWCBK-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.35
Rot. Bonds2

About (thiophene-2-carbonylamino) propanoate

(thiophene-2-carbonylamino) propanoate (PubChem CID 57189905) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (thiophene-2-carbonylamino) propanoate.

Molecular Properties

Compound Name(thiophene-2-carbonylamino) propanoate
PubChem CID57189905
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(thiophene-2-carbonylamino) propanoate
SMILESCCC(=O)ONC(=O)c1cccs1
InChIInChI=1S/C8H9NO3S/c1-2-7(10)12-9-8(11)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,11)
InChIKeyLFSGXLGSWNWCBK-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (thiophene-2-carbonylamino) propanoate?
The IUPAC name of (thiophene-2-carbonylamino) propanoate (CID 57189905) is (thiophene-2-carbonylamino) propanoate.
What is the SMILES notation for (thiophene-2-carbonylamino) propanoate?
The canonical SMILES for (thiophene-2-carbonylamino) propanoate is CCC(=O)ONC(=O)c1cccs1.
What is the InChIKey of (thiophene-2-carbonylamino) propanoate?
The InChIKey is LFSGXLGSWNWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-2-7(10)12-9-8(11)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,11).
What are the key properties of (thiophene-2-carbonylamino) propanoate?
(thiophene-2-carbonylamino) propanoate has a molecular weight of 199.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (thiophene-2-carbonylamino) propanoate is sourced from PubChem (CID 57189905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).