N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide

C26H22FNOS — CID 52936527

IUPACN-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
SMILESCSc1ccc(/C=C2/C=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc1
InChIInChI=1S/C26H22FNOS/c1-30-23-10-7-18(8-11-23)13-20-14-21(25-16-22(27)9-12-24(20)25)15-26(29)28-17-19-5-3-2-4-6-19/h2-14,16H,15,17H2,1H3,(H,28,29)/b20-13-
InChIKeyDXPXXIRHSZUEBE-MOSHPQCFSA-N
MW415.53 g/mol
LogP6.19
Rot. Bonds6

About N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide

N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide (PubChem CID 52936527) has the molecular formula C26H22FNOS and a molecular weight of 415.53 g/mol. Its IUPAC name is N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
PubChem CID52936527
Molecular FormulaC26H22FNOS
Molecular Weight415.53 g/mol
Exact Mass415.14
IUPAC NameN-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
SMILESCSc1ccc(/C=C2/C=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc1
InChIInChI=1S/C26H22FNOS/c1-30-23-10-7-18(8-11-23)13-20-14-21(25-16-22(27)9-12-24(20)25)15-26(29)28-17-19-5-3-2-4-6-19/h2-14,16H,15,17H2,1H3,(H,28,29)/b20-13-
InChIKeyDXPXXIRHSZUEBE-MOSHPQCFSA-N
XLogP6.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide (CID 52936527) is N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide is CSc1ccc(/C=C2/C=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc1.
What is the InChIKey of N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The InChIKey is DXPXXIRHSZUEBE-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H22FNOS/c1-30-23-10-7-18(8-11-23)13-20-14-21(25-16-22(27)9-12-24(20)25)15-26(29)28-17-19-5-3-2-4-6-19/h2-14,16H,15,17H2,1H3,(H,28,29)/b20-13-.
What are the key properties of N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide has a molecular weight of 415.53 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide is sourced from PubChem (CID 52936527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).