(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one

C21H16O2S — CID 156831380

IUPAC(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21
InChIInChI=1S/C21H16O2S/c22-13-14-5-7-15(8-6-14)20-10-9-18(24-20)12-17-11-16-3-1-2-4-19(16)21(17)23/h1-10,12,22H,11,13H2/b17-12+
InChIKeyLWEBLWPFYINVNF-SFQUDFHCSA-N
MW332.42 g/mol
LogP4.73
Rot. Bonds3

About (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one

(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one (PubChem CID 156831380) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one
PubChem CID156831380
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21
InChIInChI=1S/C21H16O2S/c22-13-14-5-7-15(8-6-14)20-10-9-18(24-20)12-17-11-16-3-1-2-4-19(16)21(17)23/h1-10,12,22H,11,13H2/b17-12+
InChIKeyLWEBLWPFYINVNF-SFQUDFHCSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one (CID 156831380) is (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The InChIKey is LWEBLWPFYINVNF-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H16O2S/c22-13-14-5-7-15(8-6-14)20-10-9-18(24-20)12-17-11-16-3-1-2-4-19(16)21(17)23/h1-10,12,22H,11,13H2/b17-12+.
What are the key properties of (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one?
(2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one has a molecular weight of 332.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 156831380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).