(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

C21H26N2OS — CID 19824603

IUPAC(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(N(C)C)cc(N(C)C)c2)cc1
InChIInChI=1S/C21H26N2OS/c1-6-25-20-10-8-17(9-11-20)21(24)12-7-16-13-18(22(2)3)15-19(14-16)23(4)5/h7-15H,6H2,1-5H3/b12-7+
InChIKeyHHUVLNGOSKJNEN-KPKJPENVSA-N
MW354.52 g/mol
LogP4.83
Rot. Bonds7

About (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824603) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824603
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(N(C)C)cc(N(C)C)c2)cc1
InChIInChI=1S/C21H26N2OS/c1-6-25-20-10-8-17(9-11-20)21(24)12-7-16-13-18(22(2)3)15-19(14-16)23(4)5/h7-15H,6H2,1-5H3/b12-7+
InChIKeyHHUVLNGOSKJNEN-KPKJPENVSA-N
XLogP4.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)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)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
CID 19824738
3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824616
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 19824603) is (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cc(N(C)C)cc(N(C)C)c2)cc1.
What is the InChIKey of (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is HHUVLNGOSKJNEN-KPKJPENVSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-6-25-20-10-8-17(9-11-20)21(24)12-7-16-13-18(22(2)3)15-19(14-16)23(4)5/h7-15H,6H2,1-5H3/b12-7+.
What are the key properties of (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 354.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).