[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

C35H33F3N4O4S — CID 131986256

IUPAC[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
SMILESCC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)OC(=O)C(F)(F)F)cc4C)c3c2)cc1
InChIInChI=1S/C35H33F3N4O4S/c1-5-6-25(19-32-39-41-42-40-32)24-8-10-26(11-9-24)45-20-23-7-14-31-29(18-23)30(21-47-31)28-13-12-27(17-22(28)2)44-16-15-34(3,4)46-33(43)35(36,37)38/h7-14,17-18,21,25H,15-16,19-20H2,1-4H3,(H,39,40,41,42)
InChIKeyPLLWXSILTCQQBC-UHFFFAOYSA-N
MW662.73 g/mol
LogP7.97
Rot. Bonds12

About [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

[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 (PubChem CID 131986256) has the molecular formula C35H33F3N4O4S and a molecular weight of 662.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID131986256
Molecular FormulaC35H33F3N4O4S
Molecular Weight662.73 g/mol
Exact Mass662.22
IUPAC Name[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
SMILESCC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)OC(=O)C(F)(F)F)cc4C)c3c2)cc1
InChIInChI=1S/C35H33F3N4O4S/c1-5-6-25(19-32-39-41-42-40-32)24-8-10-26(11-9-24)45-20-23-7-14-31-29(18-23)30(21-47-31)28-13-12-27(17-22(28)2)44-16-15-34(3,4)46-33(43)35(36,37)38/h7-14,17-18,21,25H,15-16,19-20H2,1-4H3,(H,39,40,41,42)
InChIKeyPLLWXSILTCQQBC-UHFFFAOYSA-N
XLogP7.97
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
CID 131986143
5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986136
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986297
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)OC(=O)C(F)(F)F)cc4C)c3c2)cc1.
What is the InChIKey of [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?
The InChIKey is PLLWXSILTCQQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O4S/c1-5-6-25(19-32-39-41-42-40-32)24-8-10-26(11-9-24)45-20-23-7-14-31-29(18-23)30(21-47-31)28-13-12-27(17-22(28)2)44-16-15-34(3,4)46-33(43)35(36,37)38/h7-14,17-18,21,25H,15-16,19-20H2,1-4H3,(H,39,40,41,42).
What are the key properties of [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?
[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 has a molecular weight of 662.73 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 131986256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).