(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C20H21NOS — CID 155385825

IUPAC(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H21NOS/c1-23-19-11-7-17(8-12-19)20(22)13-6-16-4-9-18(10-5-16)21-14-2-3-15-21/h4-13H,2-3,14-15H2,1H3/b13-6+
InChIKeyZUSWVFJRLLJWRF-AWNIVKPZSA-N
MW323.46 g/mol
LogP4.90
Rot. Bonds5

About (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 155385825) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID155385825
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H21NOS/c1-23-19-11-7-17(8-12-19)20(22)13-6-16-4-9-18(10-5-16)21-14-2-3-15-21/h4-13H,2-3,14-15H2,1H3/b13-6+
InChIKeyZUSWVFJRLLJWRF-AWNIVKPZSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 47079842

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 155385825) is (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is ZUSWVFJRLLJWRF-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H21NOS/c1-23-19-11-7-17(8-12-19)20(22)13-6-16-4-9-18(10-5-16)21-14-2-3-15-21/h4-13H,2-3,14-15H2,1H3/b13-6+.
What are the key properties of (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 323.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).