(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one

C21H16OS — CID 1472144

IUPAC(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one
SMILESCc1ccsc1/C=C1/C(=O)c2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H16OS/c1-14-11-12-23-19(14)13-18-20(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(18)22/h2-13,20H,1H3/b18-13+/t20-/m0/s1
InChIKeyRBZTXSSTTRDXMK-ZPBCLNFZSA-N
MW316.43 g/mol
LogP5.47
Rot. Bonds2

About (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one

(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one (PubChem CID 1472144) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one
PubChem CID1472144
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one
SMILESCc1ccsc1/C=C1/C(=O)c2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H16OS/c1-14-11-12-23-19(14)13-18-20(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(18)22/h2-13,20H,1H3/b18-13+/t20-/m0/s1
InChIKeyRBZTXSSTTRDXMK-ZPBCLNFZSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one?
The IUPAC name of (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one (CID 1472144) is (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one is Cc1ccsc1/C=C1/C(=O)c2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one?
The InChIKey is RBZTXSSTTRDXMK-ZPBCLNFZSA-N. The full InChI is InChI=1S/C21H16OS/c1-14-11-12-23-19(14)13-18-20(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(18)22/h2-13,20H,1H3/b18-13+/t20-/m0/s1.
What are the key properties of (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one?
(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one has a molecular weight of 316.43 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 1472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).