(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one

C24H27NO6S — CID 50903026

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3)c1
InChIInChI=1S/C24H27NO6S/c1-27-18-4-6-21(28-2)17(13-18)3-5-20(26)19-14-24-23(31-16-32-24)15-22(19)30-12-9-25-7-10-29-11-8-25/h3-6,13-15H,7-12,16H2,1-2H3/b5-3+
InChIKeyLRNYSHFOBVOLBE-HWKANZROSA-N
MW457.55 g/mol
LogP3.75
Rot. Bonds9

About (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one (PubChem CID 50903026) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
PubChem CID50903026
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3)c1
InChIInChI=1S/C24H27NO6S/c1-27-18-4-6-21(28-2)17(13-18)3-5-20(26)19-14-24-23(31-16-32-24)15-22(19)30-12-9-25-7-10-29-11-8-25/h3-6,13-15H,7-12,16H2,1-2H3/b5-3+
InChIKeyLRNYSHFOBVOLBE-HWKANZROSA-N
XLogP3.75
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid
CID 87185787
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
(E)-N-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 67102748
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
(1E,6E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118305337
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one (CID 50903026) is (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one?
The InChIKey is LRNYSHFOBVOLBE-HWKANZROSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-27-18-4-6-21(28-2)17(13-18)3-5-20(26)19-14-24-23(31-16-32-24)15-22(19)30-12-9-25-7-10-29-11-8-25/h3-6,13-15H,7-12,16H2,1-2H3/b5-3+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one has a molecular weight of 457.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 50903026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).