(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

C21H16OS — CID 171477739

IUPAC(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C(\c2ccccc2)c2cccs2)CCc2ccccc21
InChIInChI=1S/C21H16OS/c22-21-17-10-5-4-7-15(17)12-13-18(21)20(19-11-6-14-23-19)16-8-2-1-3-9-16/h1-11,14H,12-13H2/b20-18+
InChIKeyHNUYSTVPNGJJLI-CZIZESTLSA-N
MW316.43 g/mol
LogP5.38
Rot. Bonds2

About (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 171477739) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID171477739
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C(\c2ccccc2)c2cccs2)CCc2ccccc21
InChIInChI=1S/C21H16OS/c22-21-17-10-5-4-7-15(17)12-13-18(21)20(19-11-6-14-23-19)16-8-2-1-3-9-16/h1-11,14H,12-13H2/b20-18+
InChIKeyHNUYSTVPNGJJLI-CZIZESTLSA-N
XLogP5.38
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 ≤ 55.38
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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Related Compounds

(2Z)-2-[hydroxy(phenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 15732203
(2Z)-2-[1-[[(1R)-1-phenylethyl]amino]ethylidene]-3,4-dihydronaphthalen-1-one
CID 177494103
2-[phenyl(thiophen-2-yl)methylidene]piperidine
CID 67565511
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
2,3-dihydroinden-1-ylidenemethanediol
CID 14337503
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
(3E)-3-[(4-methylphenyl)-thiophen-2-ylmethylidene]-1-phenylpyrrolidine-2,5-dione
CID 12925016
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
benzamide;thiophene-2-carboxamide
CID 174752818
2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59340364
benzoyl thiophene-2-carboxylate
CID 174319053
2-phenyl-1-thiophen-2-ylprop-2-en-1-one
CID 3007406

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 171477739) is (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C(\c2ccccc2)c2cccs2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is HNUYSTVPNGJJLI-CZIZESTLSA-N. The full InChI is InChI=1S/C21H16OS/c22-21-17-10-5-4-7-15(17)12-13-18(21)20(19-11-6-14-23-19)16-8-2-1-3-9-16/h1-11,14H,12-13H2/b20-18+.
What are the key properties of (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 316.43 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[phenyl(thiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 171477739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).