(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one

C21H16O2S — CID 695423

IUPAC(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O
InChIInChI=1S/C21H16O2S/c1-2-23-18-12-11-14-7-3-4-8-15(14)17(18)13-20-21(22)16-9-5-6-10-19(16)24-20/h3-13H,2H2,1H3/b20-13-
InChIKeyQESSROFUPARMCR-MOSHPQCFSA-N
MW332.42 g/mol
LogP5.57
Rot. Bonds3

About (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 695423) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
PubChem CID695423
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O
InChIInChI=1S/C21H16O2S/c1-2-23-18-12-11-14-7-3-4-8-15(14)17(18)13-20-21(22)16-9-5-6-10-19(16)24-20/h3-13H,2H2,1H3/b20-13-
InChIKeyQESSROFUPARMCR-MOSHPQCFSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147880
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135776721
(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 124650845
3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4185441
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126232799
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333468
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
(2Z)-2-[(2-naphthalen-2-yl-1H-indol-3-yl)methylidene]-1-benzothiophen-3-one
CID 69007488
2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 2934822
(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
CID 155262579

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one (CID 695423) is (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one is CCOc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O.
What is the InChIKey of (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is QESSROFUPARMCR-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H16O2S/c1-2-23-18-12-11-14-7-3-4-8-15(14)17(18)13-20-21(22)16-9-5-6-10-19(16)24-20/h3-13H,2H2,1H3/b20-13-.
What are the key properties of (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 332.42 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 695423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).