(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one

C13H12N2OS — CID 75407019

IUPAC(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
SMILESCn1cc(/C=C2\CCc3sccc3C2=O)cn1
InChIInChI=1S/C13H12N2OS/c1-15-8-9(7-14-15)6-10-2-3-12-11(13(10)16)4-5-17-12/h4-8H,2-3H2,1H3/b10-6+
InChIKeyWFPRFMKXIDKUFH-UXBLZVDNSA-N
MW244.32 g/mol
LogP2.69
Rot. Bonds1

About (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one

(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 75407019) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
PubChem CID75407019
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
SMILESCn1cc(/C=C2\CCc3sccc3C2=O)cn1
InChIInChI=1S/C13H12N2OS/c1-15-8-9(7-14-15)6-10-2-3-12-11(13(10)16)4-5-17-12/h4-8H,2-3H2,1H3/b10-6+
InChIKeyWFPRFMKXIDKUFH-UXBLZVDNSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one (CID 75407019) is (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one is Cn1cc(/C=C2\CCc3sccc3C2=O)cn1.
What is the InChIKey of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is WFPRFMKXIDKUFH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-15-8-9(7-14-15)6-10-2-3-12-11(13(10)16)4-5-17-12/h4-8H,2-3H2,1H3/b10-6+.
What are the key properties of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one?
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 244.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 75407019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).