(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C20H21ClO5S — CID 7847960

IUPAC(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cccs2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H21ClO5S/c1-13(2)11-26-20-15(21)9-14(10-17(20)24-3)6-7-19(23)25-12-16(22)18-5-4-8-27-18/h4-10,13H,11-12H2,1-3H3/b7-6+
InChIKeyDEPKYTQTZHHOBJ-VOTSOKGWSA-N
MW408.90 g/mol
LogP4.88
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 7847960) has the molecular formula C20H21ClO5S and a molecular weight of 408.90 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID7847960
Molecular FormulaC20H21ClO5S
Molecular Weight408.90 g/mol
Exact Mass408.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cccs2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H21ClO5S/c1-13(2)11-26-20-15(21)9-14(10-17(20)24-3)6-7-19(23)25-12-16(22)18-5-4-8-27-18/h4-10,13H,11-12H2,1-3H3/b7-6+
InChIKeyDEPKYTQTZHHOBJ-VOTSOKGWSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 54.88
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

[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794979
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 9059990
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 27278155
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847924
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 26469444

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 7847960) is (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2cccs2)cc(Cl)c1OCC(C)C.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is DEPKYTQTZHHOBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21ClO5S/c1-13(2)11-26-20-15(21)9-14(10-17(20)24-3)6-7-19(23)25-12-16(22)18-5-4-8-27-18/h4-10,13H,11-12H2,1-3H3/b7-6+.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 408.90 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7847960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).