3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one

C13H13NOS — CID 23009108

IUPAC3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one
SMILESNc1ccc(CCC(=O)c2cccs2)cc1
InChIInChI=1S/C13H13NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-4,6-7,9H,5,8,14H2
InChIKeyPRSPLNHSZYUUCD-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one

3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one (PubChem CID 23009108) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one
PubChem CID23009108
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one
SMILESNc1ccc(CCC(=O)c2cccs2)cc1
InChIInChI=1S/C13H13NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-4,6-7,9H,5,8,14H2
InChIKeyPRSPLNHSZYUUCD-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one (CID 23009108) is 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one is Nc1ccc(CCC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is PRSPLNHSZYUUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-4,6-7,9H,5,8,14H2.
What are the key properties of 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one?
3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 231.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 23009108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).