5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole

C33H33N3O3S — CID 158578305

IUPAC5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C33H33N3O3S/c1-5-6-26(19-27-20-34-36-35-27)25-8-10-28(11-9-25)39-21-24-7-14-32-31(18-24)33(23(3)40-32)30-13-12-29(17-22(30)2)38-16-15-37-4/h7-14,17-18,26H,15-16,19-21H2,1-4H3/t26-/m0/s1
InChIKeyGPUKBOFPPZATFS-SANMLTNESA-N
MW551.71 g/mol
LogP8.11
Rot. Bonds11

About 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole

5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole (PubChem CID 158578305) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole.

Molecular Properties

Compound Name5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
PubChem CID158578305
Molecular FormulaC33H33N3O3S
Molecular Weight551.71 g/mol
Exact Mass551.22
IUPAC Name5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C33H33N3O3S/c1-5-6-26(19-27-20-34-36-35-27)25-8-10-28(11-9-25)39-21-24-7-14-32-31(18-24)33(23(3)40-32)30-13-12-29(17-22(30)2)38-16-15-37-4/h7-14,17-18,26H,15-16,19-21H2,1-4H3/t26-/m0/s1
InChIKeyGPUKBOFPPZATFS-SANMLTNESA-N
XLogP8.11
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 159962298
4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane
CID 161263725
5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 158728789
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane
CID 162068158
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 162167032
5-(chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
CID 131986170
methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 121271661
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
CID 131986255
3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid
CID 145384668
[2-methyl-4-[3-methyl-4-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
CID 131986256

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole?
The IUPAC name of 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole (CID 158578305) is 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole.
What is the SMILES notation for 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole?
The canonical SMILES for 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1.
What is the InChIKey of 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole?
The InChIKey is GPUKBOFPPZATFS-SANMLTNESA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-5-6-26(19-27-20-34-36-35-27)25-8-10-28(11-9-25)39-21-24-7-14-32-31(18-24)33(23(3)40-32)30-13-12-29(17-22(30)2)38-16-15-37-4/h7-14,17-18,26H,15-16,19-21H2,1-4H3/t26-/m0/s1.
What are the key properties of 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole?
5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole has a molecular weight of 551.71 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole is sourced from PubChem (CID 158578305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).