N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide

C26H33NO3S — CID 147396311

IUPACN-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide
SMILESCCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCNC(C)=O
InChIInChI=1S/C26H33NO3S/c1-7-19-14-23(26(4,5)6)15-22(25(19)31-12-11-27-18(3)29)16-24(30)21-10-8-9-20(13-21)17(2)28/h8-10,13-15H,7,11-12,16H2,1-6H3,(H,27,29)
InChIKeyDNVXDUWHKJJLNS-UHFFFAOYSA-N
MW439.62 g/mol
LogP5.40
Rot. Bonds9

About N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide

N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide (PubChem CID 147396311) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide
PubChem CID147396311
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC NameN-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide
SMILESCCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCNC(C)=O
InChIInChI=1S/C26H33NO3S/c1-7-19-14-23(26(4,5)6)15-22(25(19)31-12-11-27-18(3)29)16-24(30)21-10-8-9-20(13-21)17(2)28/h8-10,13-15H,7,11-12,16H2,1-6H3,(H,27,29)
InChIKeyDNVXDUWHKJJLNS-UHFFFAOYSA-N
XLogP5.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71014673
2-(4-acetylnaphthalen-1-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71014790
2,2-difluoro-2-methylsulfanyl-N-propylacetamide;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one
CID 144449805
N-[1-(4-methylphenylthio)-2-oxo-2-phenylethyl]propanamide
CID 4326566
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964835
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 51148052
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 51152326
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55386903
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 55745773
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(2-fluorophenyl)-2-methylpropyl]acetamide
CID 56313160
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 56424927
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 60365581

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide (CID 147396311) is N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide is CCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCNC(C)=O.
What is the InChIKey of N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide?
The InChIKey is DNVXDUWHKJJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-7-19-14-23(26(4,5)6)15-22(25(19)31-12-11-27-18(3)29)16-24(30)21-10-8-9-20(13-21)17(2)28/h8-10,13-15H,7,11-12,16H2,1-6H3,(H,27,29).
What are the key properties of N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide?
N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide has a molecular weight of 439.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 147396311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).