[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate

C24H30FNO3S — CID 143885351

IUPAC[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate
SMILESCCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C24H30FNO3S/c1-4-6-12-24(5-2,15-29-17(3)27)16-30-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(26)13-18/h7-11,13-14H,4-6,12,15-16,26H2,1-3H3
InChIKeySSYUZSKBXSMGIG-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.88
Rot. Bonds11

About [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate

[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate (PubChem CID 143885351) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate.

Molecular Properties

Compound Name[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate
PubChem CID143885351
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate
SMILESCCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C24H30FNO3S/c1-4-6-12-24(5-2,15-29-17(3)27)16-30-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(26)13-18/h7-11,13-14H,4-6,12,15-16,26H2,1-3H3
InChIKeySSYUZSKBXSMGIG-UHFFFAOYSA-N
XLogP5.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
CID 58460948
[2-[2-Ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
CID 58460952
[(2S)-2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460961
[2-Ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460982
[2-[(2R)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
CID 58460987
[2-[(2R)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone
CID 88893697
[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone
CID 89130507
(3-Aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone
CID 134187013
Ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
CID 42643698
2,3-Dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate
CID 79227476
2,3-Dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate
CID 79229040
2,3-Dihydro-1-benzothiophen-2-ylmethyl 3-amino-5-fluorobenzoate
CID 81556861

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate?
The IUPAC name of [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate (CID 143885351) is [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate.
What is the SMILES notation for [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate?
The canonical SMILES for [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate is CCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc(N)c1.
What is the InChIKey of [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate?
The InChIKey is SSYUZSKBXSMGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c1-4-6-12-24(5-2,15-29-17(3)27)16-30-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(26)13-18/h7-11,13-14H,4-6,12,15-16,26H2,1-3H3.
What are the key properties of [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate?
[2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate has a molecular weight of 431.57 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate is sourced from PubChem (CID 143885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).