ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate

C31H30O3S2 — CID 91169719

IUPACethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(C)s2)cc1C
InChIInChI=1S/C31H30O3S2/c1-4-33-31(32)21-34-29-16-15-27(20-22(29)2)35-19-18-28(30-17-10-23(3)36-30)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h5-18,20H,4,19,21H2,1-3H3
InChIKeyLIAHNCULYTWXLL-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.20
Rot. Bonds10

About ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate (PubChem CID 91169719) has the molecular formula C31H30O3S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
PubChem CID91169719
Molecular FormulaC31H30O3S2
Molecular Weight514.71 g/mol
Exact Mass514.16
IUPAC Nameethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(C)s2)cc1C
InChIInChI=1S/C31H30O3S2/c1-4-33-31(32)21-34-29-16-15-27(20-22(29)2)35-19-18-28(30-17-10-23(3)36-30)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h5-18,20H,4,19,21H2,1-3H3
InChIKeyLIAHNCULYTWXLL-UHFFFAOYSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate 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

ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
CID 90754515
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66760011
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
CID 68575677
2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 68559482
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11633659
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 102381361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate (CID 91169719) is ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(C)s2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate?
The InChIKey is LIAHNCULYTWXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3S2/c1-4-33-31(32)21-34-29-16-15-27(20-22(29)2)35-19-18-28(30-17-10-23(3)36-30)26-13-11-25(12-14-26)24-8-6-5-7-9-24/h5-18,20H,4,19,21H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate has a molecular weight of 514.71 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 91169719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).