N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide

C25H24FN3O2S — CID 174168752

IUPACN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
SMILESC=Cc1cc(-c2sc(CC(N)CCCNC=O)cc2-c2ccc(C#N)c(F)c2)ccc1O
InChIInChI=1S/C25H24FN3O2S/c1-2-16-10-18(7-8-24(16)31)25-22(17-5-6-19(14-27)23(26)11-17)13-21(32-25)12-20(28)4-3-9-29-15-30/h2,5-8,10-11,13,15,20,31H,1,3-4,9,12,28H2,(H,29,30)
InChIKeyIMLNLKSAASJMOM-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.84
Rot. Bonds10

About N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide

N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide (PubChem CID 174168752) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide.

Molecular Properties

Compound NameN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
PubChem CID174168752
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
SMILESC=Cc1cc(-c2sc(CC(N)CCCNC=O)cc2-c2ccc(C#N)c(F)c2)ccc1O
InChIInChI=1S/C25H24FN3O2S/c1-2-16-10-18(7-8-24(16)31)25-22(17-5-6-19(14-27)23(26)11-17)13-21(32-25)12-20(28)4-3-9-29-15-30/h2,5-8,10-11,13,15,20,31H,1,3-4,9,12,28H2,(H,29,30)
InChIKeyIMLNLKSAASJMOM-UHFFFAOYSA-N
XLogP4.84
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166039
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
CID 174169290
N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
CID 174169616
N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
CID 174169002
N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
CID 174169161
4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166478
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166163
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166225
4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166217
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
2-(3-formyl-4-hydroxyphenyl)benzonitrile
CID 23005123

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide?
The IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide (CID 174168752) is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide.
What is the SMILES notation for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide?
The canonical SMILES for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide is C=Cc1cc(-c2sc(CC(N)CCCNC=O)cc2-c2ccc(C#N)c(F)c2)ccc1O.
What is the InChIKey of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide?
The InChIKey is IMLNLKSAASJMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-2-16-10-18(7-8-24(16)31)25-22(17-5-6-19(14-27)23(26)11-17)13-21(32-25)12-20(28)4-3-9-29-15-30/h2,5-8,10-11,13,15,20,31H,1,3-4,9,12,28H2,(H,29,30).
What are the key properties of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide?
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide has a molecular weight of 449.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide is sourced from PubChem (CID 174168752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).