(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one

C14H10OS2 — CID 777053

IUPAC(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(/C=C2\Sc3ccccc3C2=O)s1
InChIInChI=1S/C14H10OS2/c1-9-6-7-10(16-9)8-13-14(15)11-4-2-3-5-12(11)17-13/h2-8H,1H3/b13-8-
InChIKeyGJGVJHSDPXITJE-JYRVWZFOSA-N
MW258.37 g/mol
LogP4.39
Rot. Bonds1

About (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 777053) has the molecular formula C14H10OS2 and a molecular weight of 258.37 g/mol. Its IUPAC name is (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one
PubChem CID777053
Molecular FormulaC14H10OS2
Molecular Weight258.37 g/mol
Exact Mass258.02
IUPAC Name(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one
SMILESCc1ccc(/C=C2\Sc3ccccc3C2=O)s1
InChIInChI=1S/C14H10OS2/c1-9-6-7-10(16-9)8-13-14(15)11-4-2-3-5-12(11)17-13/h2-8H,1H3/b13-8-
InChIKeyGJGVJHSDPXITJE-JYRVWZFOSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylbenzothiophene
CID 89805
3-Acetylbenzothiophene
CID 14316
1-Benzothiophene-2-carbaldehyde
CID 736500
1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
5-Acetyl-2,2'-bithienyl
CID 606422
(2E)-2-[(Thiophen-2-YL)methylidene]-2,3-dihydro-1H-inden-1-one
CID 2305465
Benzo[1,2-b:4,3-b']dithiophene-4,5-dione
CID 44435802
2-Benzoylthiophene
CID 67262
Thioindigo
CID 3033973
3-Phenyl-1-(thien-2-yl)prop-2-en-1-one
CID 19891
5-Phenylthiophene-2-carbaldehyde
CID 177053
(2E)-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
CID 5702653

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one (CID 777053) is (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one is Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1.
What is the InChIKey of (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is GJGVJHSDPXITJE-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H10OS2/c1-9-6-7-10(16-9)8-13-14(15)11-4-2-3-5-12(11)17-13/h2-8H,1H3/b13-8-.
What are the key properties of (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 258.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-methylthiophen-2-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 777053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).