N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide

C30H31F3N2OS2 — CID 59215570

IUPACN-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESCCCCSC(SCCCNC(=O)C(F)(F)F)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C30H31F3N2OS2/c1-2-3-19-37-28(38-20-11-18-34-29(36)30(31,32)33)27-23-14-7-9-16-25(23)35(21-22-12-5-4-6-13-22)26-17-10-8-15-24(26)27/h4-10,12-17H,2-3,11,18-21H2,1H3,(H,34,36)
InChIKeyHJOYTEVOHZDBLP-UHFFFAOYSA-N
MW556.72 g/mol
LogP8.39
Rot. Bonds11

About N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide

N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 59215570) has the molecular formula C30H31F3N2OS2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide
PubChem CID59215570
Molecular FormulaC30H31F3N2OS2
Molecular Weight556.72 g/mol
Exact Mass556.18
IUPAC NameN-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESCCCCSC(SCCCNC(=O)C(F)(F)F)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C30H31F3N2OS2/c1-2-3-19-37-28(38-20-11-18-34-29(36)30(31,32)33)27-23-14-7-9-16-25(23)35(21-22-12-5-4-6-13-22)26-17-10-8-15-24(26)27/h4-10,12-17H,2-3,11,18-21H2,1H3,(H,34,36)
InChIKeyHJOYTEVOHZDBLP-UHFFFAOYSA-N
XLogP8.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 59215581
3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine
CID 59215574
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
CID 163884086
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
CID 142350928
3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
CID 161259340
lithium;3-(10-benzyl-9H-acridine-9-carbothioyl)sulfanylpropane-1-sulfonate;(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylhexanoate;methane
CID 159158034
1-(10-benzylacridin-9-ylidene)ethanethiol
CID 88935762
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696

Frequently Asked Questions

What is the IUPAC name of N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide (CID 59215570) is N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide is CCCCSC(SCCCNC(=O)C(F)(F)F)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is HJOYTEVOHZDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2OS2/c1-2-3-19-37-28(38-20-11-18-34-29(36)30(31,32)33)27-23-14-7-9-16-25(23)35(21-22-12-5-4-6-13-22)26-17-10-8-15-24(26)27/h4-10,12-17H,2-3,11,18-21H2,1H3,(H,34,36).
What are the key properties of N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide?
N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 556.72 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(10-benzylacridin-9-ylidene)-butylsulfanylmethyl]sulfanylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59215570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).