(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one

C24H19ClO3S — CID 124650845

IUPAC(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H19ClO3S/c1-2-27-20-13-17(14-22-23(26)18-10-6-7-11-21(18)29-22)12-19(25)24(20)28-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/b22-14+
InChIKeyFTYZKIAFPGJLHT-HYARGMPZSA-N
MW422.93 g/mol
LogP6.65
Rot. Bonds6

About (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one

(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 124650845) has the molecular formula C24H19ClO3S and a molecular weight of 422.93 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID124650845
Molecular FormulaC24H19ClO3S
Molecular Weight422.93 g/mol
Exact Mass422.07
IUPAC Name(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H19ClO3S/c1-2-27-20-13-17(14-22-23(26)18-10-6-7-11-21(18)29-22)12-19(25)24(20)28-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/b22-14+
InChIKeyFTYZKIAFPGJLHT-HYARGMPZSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.93
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137166771
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3433770
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080234
2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1333830
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185986
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154506
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
(5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070907

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one (CID 124650845) is (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one is CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is FTYZKIAFPGJLHT-HYARGMPZSA-N. The full InChI is InChI=1S/C24H19ClO3S/c1-2-27-20-13-17(14-22-23(26)18-10-6-7-11-21(18)29-22)12-19(25)24(20)28-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/b22-14+.
What are the key properties of (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 422.93 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 124650845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).