2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C22H20FNO4S — CID 8808304

IUPAC2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-14(25)16-7-10-18(19(12-16)27-2)28-13-21(26)24-22(20-4-3-11-29-20)15-5-8-17(23)9-6-15/h3-12,22H,13H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDFLIZZVHQOXFMF-QFIPXVFZSA-N
MW413.47 g/mol
LogP4.38
Rot. Bonds8

About 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 8808304) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID8808304
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-14(25)16-7-10-18(19(12-16)27-2)28-13-21(26)24-22(20-4-3-11-29-20)15-5-8-17(23)9-6-15/h3-12,22H,13H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDFLIZZVHQOXFMF-QFIPXVFZSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566593
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
2-(4-acetyl-2-methoxyphenoxy)-N-[(4-ethoxyphenyl)-phenylmethyl]acetamide
CID 55659284
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
2-(2-ethoxyphenoxy)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8853848
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592
2-(2-ethoxyphenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8853842
N'-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-4-fluorobenzohydrazide
CID 7946052
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 8808304) is 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is COc1cc(C(C)=O)ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is DFLIZZVHQOXFMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-14(25)16-7-10-18(19(12-16)27-2)28-13-21(26)24-22(20-4-3-11-29-20)15-5-8-17(23)9-6-15/h3-12,22H,13H2,1-2H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 8808304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).