N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide

C24H27FN2OS — CID 67443520

IUPACN-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
SMILESCSc1ccc(/C=C2\C(C)=C(CC(=O)NCCN(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C24H27FN2OS/c1-16-21(13-17-5-8-19(29-4)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(28)26-11-12-27(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,28)/b21-13+
InChIKeyCYQWBRMWTGBWJA-FYJGNVAPSA-N
MW410.56 g/mol
LogP4.94
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide (PubChem CID 67443520) has the molecular formula C24H27FN2OS and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
PubChem CID67443520
Molecular FormulaC24H27FN2OS
Molecular Weight410.56 g/mol
Exact Mass410.18
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
SMILESCSc1ccc(/C=C2\C(C)=C(CC(=O)NCCN(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C24H27FN2OS/c1-16-21(13-17-5-8-19(29-4)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(28)26-11-12-27(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,28)/b21-13+
InChIKeyCYQWBRMWTGBWJA-FYJGNVAPSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(3Z)-6-fluoro-2-methyl-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetamide
CID 70686980
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
CID 166887857
1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 15888196
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 73333810
1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea
CID 10135502
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
N-[2-(dimethylamino)ethyl]-2-[(3Z)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-6-methoxy-2-methylinden-1-yl]acetamide
CID 121417873
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate
CID 58220206
N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
CID 6507936

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide (CID 67443520) is N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide is CSc1ccc(/C=C2\C(C)=C(CC(=O)NCCN(C)C)c3cc(F)ccc32)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
The InChIKey is CYQWBRMWTGBWJA-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H27FN2OS/c1-16-21(13-17-5-8-19(29-4)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(28)26-11-12-27(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,28)/b21-13+.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide has a molecular weight of 410.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide is sourced from PubChem (CID 67443520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).