1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C22H19ClO3S2 — CID 68539814

IUPAC1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)C(=Cc2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClO3S2/c1-15-3-5-17(6-4-15)14-28(25,26)21(13-20-16(2)11-12-27-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3
InChIKeyLSYIDELFSJQCFU-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.86
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 68539814) has the molecular formula C22H19ClO3S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID68539814
Molecular FormulaC22H19ClO3S2
Molecular Weight430.98 g/mol
Exact Mass430.05
IUPAC Name1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)C(=Cc2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClO3S2/c1-15-3-5-17(6-4-15)14-28(25,26)21(13-20-16(2)11-12-27-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3
InChIKeyLSYIDELFSJQCFU-UHFFFAOYSA-N
XLogP5.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 68543701
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 57391632
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
CID 52945335
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 68539814) is 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(CS(=O)(=O)C(=Cc2sccc2C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is LSYIDELFSJQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3S2/c1-15-3-5-17(6-4-15)14-28(25,26)21(13-20-16(2)11-12-27-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 430.98 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 68539814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).