(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C21H18O2S2 — CID 102224605

IUPAC(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)c3ccc(SC)cc3)s2)cc1
InChIInChI=1S/C21H18O2S2/c1-23-17-7-3-16(4-8-17)21-14-12-19(25-21)11-13-20(22)15-5-9-18(24-2)10-6-15/h3-14H,1-2H3/b13-11+
InChIKeyPRZAAOQUHIJFRE-ACCUITESSA-N
MW366.51 g/mol
LogP6.04
Rot. Bonds6

About (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 102224605) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID102224605
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)c3ccc(SC)cc3)s2)cc1
InChIInChI=1S/C21H18O2S2/c1-23-17-7-3-16(4-8-17)21-14-12-19(25-21)11-13-20(22)15-5-9-18(24-2)10-6-15/h3-14H,1-2H3/b13-11+
InChIKeyPRZAAOQUHIJFRE-ACCUITESSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)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-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2797563
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
CID 2926145
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 102224605) is (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(SC)cc3)s2)cc1.
What is the InChIKey of (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is PRZAAOQUHIJFRE-ACCUITESSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-23-17-7-3-16(4-8-17)21-14-12-19(25-21)11-13-20(22)15-5-9-18(24-2)10-6-15/h3-14H,1-2H3/b13-11+.
What are the key properties of (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 366.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 102224605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).