1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone

C23H29NO6S2 — CID 155141165

IUPAC1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone
SMILESCCSOc1c(CNc2cc(C(C)=O)cc(OC)c2OSCC)cc(C(C)=O)cc1OC
InChIInChI=1S/C23H29NO6S2/c1-7-31-29-22-18(9-16(14(3)25)11-20(22)27-5)13-24-19-10-17(15(4)26)12-21(28-6)23(19)30-32-8-2/h9-12,24H,7-8,13H2,1-6H3
InChIKeyRJIZBCQKKFXWEL-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.81
Rot. Bonds13

About 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone

1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone (PubChem CID 155141165) has the molecular formula C23H29NO6S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone
PubChem CID155141165
Molecular FormulaC23H29NO6S2
Molecular Weight479.62 g/mol
Exact Mass479.14
IUPAC Name1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone
SMILESCCSOc1c(CNc2cc(C(C)=O)cc(OC)c2OSCC)cc(C(C)=O)cc1OC
InChIInChI=1S/C23H29NO6S2/c1-7-31-29-22-18(9-16(14(3)25)11-20(22)27-5)13-24-19-10-17(15(4)26)12-21(28-6)23(19)30-32-8-2/h9-12,24H,7-8,13H2,1-6H3
InChIKeyRJIZBCQKKFXWEL-UHFFFAOYSA-N
XLogP5.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
CID 53327965
methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate
CID 155141114
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
CID 172943589

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone (CID 155141165) is 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone is CCSOc1c(CNc2cc(C(C)=O)cc(OC)c2OSCC)cc(C(C)=O)cc1OC.
What is the InChIKey of 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone?
The InChIKey is RJIZBCQKKFXWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S2/c1-7-31-29-22-18(9-16(14(3)25)11-20(22)27-5)13-24-19-10-17(15(4)26)12-21(28-6)23(19)30-32-8-2/h9-12,24H,7-8,13H2,1-6H3.
What are the key properties of 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone?
1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone has a molecular weight of 479.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone is sourced from PubChem (CID 155141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).