2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate

C17H15O4S2- — CID 7598200

IUPAC2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccsc2)cc1CSCC(=O)[O-]
InChIInChI=1S/C17H16O4S2/c1-21-16-5-3-13(8-14(16)10-23-11-17(19)20)15(18)4-2-12-6-7-22-9-12/h2-9H,10-11H2,1H3,(H,19,20)/p-1/b4-2+
InChIKeyRFSZPOHXHDOWMW-DUXPYHPUSA-M
MW347.44 g/mol
LogP2.64
Rot. Bonds8

About 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate

2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate (PubChem CID 7598200) has the molecular formula C17H15O4S2- and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
PubChem CID7598200
Molecular FormulaC17H15O4S2-
Molecular Weight347.44 g/mol
Exact Mass347.04
IUPAC Name2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccsc2)cc1CSCC(=O)[O-]
InChIInChI=1S/C17H16O4S2/c1-21-16-5-3-13(8-14(16)10-23-11-17(19)20)15(18)4-2-12-6-7-22-9-12/h2-9H,10-11H2,1H3,(H,19,20)/p-1/b4-2+
InChIKeyRFSZPOHXHDOWMW-DUXPYHPUSA-M
XLogP2.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037408
1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75853663
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate (CID 7598200) is 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate is COc1ccc(C(=O)/C=C/c2ccsc2)cc1CSCC(=O)[O-].
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate?
The InChIKey is RFSZPOHXHDOWMW-DUXPYHPUSA-M. The full InChI is InChI=1S/C17H16O4S2/c1-21-16-5-3-13(8-14(16)10-23-11-17(19)20)15(18)4-2-12-6-7-22-9-12/h2-9H,10-11H2,1H3,(H,19,20)/p-1/b4-2+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate?
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.64, 8 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-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 7598200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).