2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate

C20H19O5S- — CID 7504593

IUPAC2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1
InChIInChI=1S/C20H20O5S/c1-24-17-7-3-14(4-8-17)5-9-18(21)15-6-10-19(25-2)16(11-15)12-26-13-20(22)23/h3-11H,12-13H2,1-2H3,(H,22,23)/p-1/b9-5+
InChIKeyWGNNQPPRSCCUCX-WEVVVXLNSA-M
MW371.43 g/mol
LogP2.58
Rot. Bonds9

About 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate

2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate (PubChem CID 7504593) has the molecular formula C20H19O5S- and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
PubChem CID7504593
Molecular FormulaC20H19O5S-
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1
InChIInChI=1S/C20H20O5S/c1-24-17-7-3-14(4-8-17)5-9-18(21)15-6-10-19(25-2)16(11-15)12-26-13-20(22)23/h3-11H,12-13H2,1-2H3,(H,22,23)/p-1/b9-5+
InChIKeyWGNNQPPRSCCUCX-WEVVVXLNSA-M
XLogP2.58
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]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

2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037408
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
(E)-3-(4-methoxyphenyl)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8830045
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate (CID 7504593) is 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate is COc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
The InChIKey is WGNNQPPRSCCUCX-WEVVVXLNSA-M. The full InChI is InChI=1S/C20H20O5S/c1-24-17-7-3-14(4-8-17)5-9-18(21)15-6-10-19(25-2)16(11-15)12-26-13-20(22)23/h3-11H,12-13H2,1-2H3,(H,22,23)/p-1/b9-5+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate?
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate has a molecular weight of 371.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 7504593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).