N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide

C24H17ClF2N2O2S — CID 59193861

IUPACN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H17ClF2N2O2S/c25-16-6-13(7-17(26)10-16)8-18-11-20-21(27)5-4-19(23(20)32-18)14-2-1-3-15(9-14)24(31)29-12-22(28)30/h1-7,9-11H,8,12H2,(H2,28,30)(H,29,31)
InChIKeyMMRAYWJNCIEUFX-UHFFFAOYSA-N
MW470.93 g/mol
LogP5.31
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide

N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide (PubChem CID 59193861) has the molecular formula C24H17ClF2N2O2S and a molecular weight of 470.93 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
PubChem CID59193861
Molecular FormulaC24H17ClF2N2O2S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC NameN-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C24H17ClF2N2O2S/c25-16-6-13(7-17(26)10-16)8-18-11-20-21(27)5-4-19(23(20)32-18)14-2-1-3-15(9-14)24(31)29-12-22(28)30/h1-7,9-11H,8,12H2,(H2,28,30)(H,29,31)
InChIKeyMMRAYWJNCIEUFX-UHFFFAOYSA-N
XLogP5.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide (CID 59193861) is N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide is NC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide?
The InChIKey is MMRAYWJNCIEUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O2S/c25-16-6-13(7-17(26)10-16)8-18-11-20-21(27)5-4-19(23(20)32-18)14-2-1-3-15(9-14)24(31)29-12-22(28)30/h1-7,9-11H,8,12H2,(H2,28,30)(H,29,31).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide has a molecular weight of 470.93 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).