N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide

C24H18ClFN2O3S — CID 59193799

IUPACN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3cc(COc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H18ClFN2O3S/c25-17-9-18(26)11-19(10-17)31-13-20-8-15-4-2-6-21(23(15)32-20)14-3-1-5-16(7-14)24(30)28-12-22(27)29/h1-11H,12-13H2,(H2,27,29)(H,28,30)
InChIKeyGOQVFNHUJHPGEW-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.15
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide

N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193799) has the molecular formula C24H18ClFN2O3S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193799
Molecular FormulaC24H18ClFN2O3S
Molecular Weight468.94 g/mol
Exact Mass468.07
IUPAC NameN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2cccc3cc(COc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H18ClFN2O3S/c25-17-9-18(26)11-19(10-17)31-13-20-8-15-4-2-6-21(23(15)32-20)14-3-1-5-16(7-14)24(30)28-12-22(27)29/h1-11H,12-13H2,(H2,27,29)(H,28,30)
InChIKeyGOQVFNHUJHPGEW-UHFFFAOYSA-N
XLogP5.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide (CID 59193799) is N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)CNC(=O)c1cccc(-c2cccc3cc(COc4cc(F)cc(Cl)c4)sc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is GOQVFNHUJHPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3S/c25-17-9-18(26)11-19(10-17)31-13-20-8-15-4-2-6-21(23(15)32-20)14-3-1-5-16(7-14)24(30)28-12-22(27)29/h1-11H,12-13H2,(H2,27,29)(H,28,30).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 468.94 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenoxy)methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).