2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide

C25H20F2N2OS — CID 70238205

IUPAC2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide
SMILESC=C(NCC(N)=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C25H20F2N2OS/c1-15(29-14-25(28)30)17-4-2-5-18(12-17)20-6-3-7-24-21(20)13-19(31-24)10-16-8-9-22(26)23(27)11-16/h2-9,11-13,29H,1,10,14H2,(H2,28,30)
InChIKeyVORIZGGAHWUJNP-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.48
Rot. Bonds7

About 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide

2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide (PubChem CID 70238205) has the molecular formula C25H20F2N2OS and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide.

Molecular Properties

Compound Name2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide
PubChem CID70238205
Molecular FormulaC25H20F2N2OS
Molecular Weight434.51 g/mol
Exact Mass434.13
IUPAC Name2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide
SMILESC=C(NCC(N)=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C25H20F2N2OS/c1-15(29-14-25(28)30)17-4-2-5-18(12-17)20-6-3-7-24-21(20)13-19(31-24)10-16-8-9-22(26)23(27)11-16/h2-9,11-13,29H,1,10,14H2,(H2,28,30)
InChIKeyVORIZGGAHWUJNP-UHFFFAOYSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzamide;3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid
CID 67186326
3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]benzoic acid;ethyl 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-4-yl]benzoate
CID 67186932
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
CID 59193861
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11647596
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193799
3-[2-(bromomethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide;3-[2-[(4-chloro-3-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67190547
2-[4-(4-fluorophenyl)-1-benzothiophen-2-yl]acetonitrile
CID 142725184

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide?
The IUPAC name of 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide (CID 70238205) is 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide.
What is the SMILES notation for 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide?
The canonical SMILES for 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide is C=C(NCC(N)=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.
What is the InChIKey of 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide?
The InChIKey is VORIZGGAHWUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2OS/c1-15(29-14-25(28)30)17-4-2-5-18(12-17)20-6-3-7-24-21(20)13-19(31-24)10-16-8-9-22(26)23(27)11-16/h2-9,11-13,29H,1,10,14H2,(H2,28,30).
What are the key properties of 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide?
2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide has a molecular weight of 434.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide is sourced from PubChem (CID 70238205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).