[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium

C34H54NO5S2+ — CID 142836835

IUPAC[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium
SMILESCCC(CC)(c1ccc(OCC(O[S+](C)C(C)(C)C)C(C)(C)C)c(C)c1)c1cc(C)c(CN(CC(=O)OC)C(C)=O)s1
InChIInChI=1S/C34H54NO5S2/c1-14-34(15-2,30-19-24(4)28(41-30)20-35(25(5)36)21-31(37)38-12)26-16-17-27(23(3)18-26)39-22-29(32(6,7)8)40-42(13)33(9,10)11/h16-19,29H,14-15,20-22H2,1-13H3/q+1
InChIKeyBQCYKDXHFVCTNR-UHFFFAOYSA-N
MW620.94 g/mol
LogP7.76
Rot. Bonds13

About [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium

[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium (PubChem CID 142836835) has the molecular formula C34H54NO5S2+ and a molecular weight of 620.94 g/mol. Its IUPAC name is [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium.

Molecular Properties

Compound Name[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium
PubChem CID142836835
Molecular FormulaC34H54NO5S2+
Molecular Weight620.94 g/mol
Exact Mass620.34
IUPAC Name[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium
SMILESCCC(CC)(c1ccc(OCC(O[S+](C)C(C)(C)C)C(C)(C)C)c(C)c1)c1cc(C)c(CN(CC(=O)OC)C(C)=O)s1
InChIInChI=1S/C34H54NO5S2/c1-14-34(15-2,30-19-24(4)28(41-30)20-35(25(5)36)21-31(37)38-12)26-16-17-27(23(3)18-26)39-22-29(32(6,7)8)40-42(13)33(9,10)11/h16-19,29H,14-15,20-22H2,1-13H3/q+1
InChIKeyBQCYKDXHFVCTNR-UHFFFAOYSA-N
XLogP7.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.94
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium with MolForge

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Related Compounds

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24979227
N-(2-methoxyethyl)-N-methyl-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 126462124
methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate
CID 126462706
Methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
CID 10097072
methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 10256431
2-[(5-{1-Ethyl-1-[4-(2-ethyl-2-hydroxy-butoxy)-3-methyl-phenyl]-propyl}-3-methyl-thiophene-2-carbonyl)-amino]-acetic acid methyl ester
CID 10323260
methyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 10345988
methyl (2R)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 10369706
methyl (2S)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 10391406
2-[[5-[3-[4-(2-Hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
CID 10434446
2-[[5-[3-[4-(2-Hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid
CID 10480076
2-[[5-[3-[4-(2-Hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
CID 57890026

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium?
The IUPAC name of [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium (CID 142836835) is [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium.
What is the SMILES notation for [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium?
The canonical SMILES for [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium is CCC(CC)(c1ccc(OCC(O[S+](C)C(C)(C)C)C(C)(C)C)c(C)c1)c1cc(C)c(CN(CC(=O)OC)C(C)=O)s1.
What is the InChIKey of [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium?
The InChIKey is BQCYKDXHFVCTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54NO5S2/c1-14-34(15-2,30-19-24(4)28(41-30)20-35(25(5)36)21-31(37)38-12)26-16-17-27(23(3)18-26)39-22-29(32(6,7)8)40-42(13)33(9,10)11/h16-19,29H,14-15,20-22H2,1-13H3/q+1.
What are the key properties of [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium?
[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium has a molecular weight of 620.94 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium is sourced from PubChem (CID 142836835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).