prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine

C10H15NO2S — CID 66939637

IUPACprop-2-enoic acid;1-thiophen-2-ylpropan-1-amine
SMILESC=CC(=O)O.CCC(N)c1cccs1
InChIInChI=1S/C7H11NS.C3H4O2/c1-2-6(8)7-4-3-5-9-7;1-2-3(4)5/h3-6H,2,8H2,1H3;2H,1H2,(H,4,5)
InChIKeyPQCIMOUCLMJJHH-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.41
Rot. Bonds3

About prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine

prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine (PubChem CID 66939637) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Nameprop-2-enoic acid;1-thiophen-2-ylpropan-1-amine
PubChem CID66939637
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Nameprop-2-enoic acid;1-thiophen-2-ylpropan-1-amine
SMILESC=CC(=O)O.CCC(N)c1cccs1
InChIInChI=1S/C7H11NS.C3H4O2/c1-2-6(8)7-4-3-5-9-7;1-2-3(4)5/h3-6H,2,8H2,1H3;2H,1H2,(H,4,5)
InChIKeyPQCIMOUCLMJJHH-UHFFFAOYSA-N
XLogP2.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine?
The IUPAC name of prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine (CID 66939637) is prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine is C=CC(=O)O.CCC(N)c1cccs1.
What is the InChIKey of prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine?
The InChIKey is PQCIMOUCLMJJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS.C3H4O2/c1-2-6(8)7-4-3-5-9-7;1-2-3(4)5/h3-6H,2,8H2,1H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine?
prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine has a molecular weight of 213.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 66939637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).