2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C20H18ClNO4S — CID 7704974

IUPAC2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2ccc(Cl)cc2)ccc1OCC#N
InChIInChI=1S/C20H18ClNO4S/c1-24-19-14-15(2-8-18(19)25-11-10-22)3-9-20(23)26-12-13-27-17-6-4-16(21)5-7-17/h2-9,14H,11-13H2,1H3/b9-3+
InChIKeyKTAMNMLCRFENQR-YCRREMRBSA-N
MW403.89 g/mol
LogP4.60
Rot. Bonds9

About 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7704974) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7704974
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2ccc(Cl)cc2)ccc1OCC#N
InChIInChI=1S/C20H18ClNO4S/c1-24-19-14-15(2-8-18(19)25-11-10-22)3-9-20(23)26-12-13-27-17-6-4-16(21)5-7-17/h2-9,14H,11-13H2,1H3/b9-3+
InChIKeyKTAMNMLCRFENQR-YCRREMRBSA-N
XLogP4.60
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186785
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16592664
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7704974) is 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCCSc2ccc(Cl)cc2)ccc1OCC#N.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is KTAMNMLCRFENQR-YCRREMRBSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-24-19-14-15(2-8-18(19)25-11-10-22)3-9-20(23)26-12-13-27-17-6-4-16(21)5-7-17/h2-9,14H,11-13H2,1H3/b9-3+.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 403.89 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).