1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one

C13H11NOS — CID 53405742

IUPAC1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESNc1ccc(C(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2
InChIKeyHHVJZBJZYSXOBE-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.23
Rot. Bonds3

About 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one

1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 53405742) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID53405742
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESNc1ccc(C(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2
InChIKeyHHVJZBJZYSXOBE-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
3-amino-1-(4-aminophenyl)prop-2-en-1-one
CID 70629831
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
CID 59090948
CID 59090948

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 53405742) is 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one is Nc1ccc(C(=O)C=Cc2cccs2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HHVJZBJZYSXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2.
What are the key properties of 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one?
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 229.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 53405742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).