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

C46H32F4N2O4S2 — CID 67186326

IUPACN-(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
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C24H18F2N2O2S.C22H14F2O2S/c25-20-8-7-14(10-21(20)26)9-17-12-19-18(5-2-6-22(19)31-17)15-3-1-4-16(11-15)24(30)28-13-23(27)29;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h1-8,10-12H,9,13H2,(H2,27,29)(H,28,30);1-8,10-12H,9H2,(H,25,26)
InChIKeyNZBICWBLHYYNMD-UHFFFAOYSA-N
MW816.90 g/mol
LogP10.79
Rot. Bonds10

About 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

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 (PubChem CID 67186326) has the molecular formula C46H32F4N2O4S2 and a molecular weight of 816.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID67186326
Molecular FormulaC46H32F4N2O4S2
Molecular Weight816.90 g/mol
Exact Mass816.17
IUPAC NameN-(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
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1
InChIInChI=1S/C24H18F2N2O2S.C22H14F2O2S/c25-20-8-7-14(10-21(20)26)9-17-12-19-18(5-2-6-22(19)31-17)15-3-1-4-16(11-15)24(30)28-13-23(27)29;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h1-8,10-12H,9,13H2,(H2,27,29)(H,28,30);1-8,10-12H,9H2,(H,25,26)
InChIKeyNZBICWBLHYYNMD-UHFFFAOYSA-N
XLogP10.79
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-[2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-4-yl]phenyl]ethenylamino]acetamide
CID 70238205
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
CID 59193861
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
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193799
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
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-[3-(ethylcarbamoyl)phenyl]-6-fluorobenzoic acid
CID 53227842
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
CID 59193887
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11647596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CNC(=O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.O=C(O)c1cccc(-c2cccc3sc(Cc4ccc(F)c(F)c4)cc23)c1.
What is the InChIKey of 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?
The InChIKey is NZBICWBLHYYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2S.C22H14F2O2S/c25-20-8-7-14(10-21(20)26)9-17-12-19-18(5-2-6-22(19)31-17)15-3-1-4-16(11-15)24(30)28-13-23(27)29;23-19-8-7-13(10-20(19)24)9-16-12-18-17(5-2-6-21(18)27-16)14-3-1-4-15(11-14)22(25)26/h1-8,10-12H,9,13H2,(H2,27,29)(H,28,30);1-8,10-12H,9H2,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 816.90 g/mol, XLogP of 10.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67186326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).