5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole

C29H25FN4O2S — CID 131986136

IUPAC5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1
InChIInChI=1S/C29H25FN4O2S/c1-4-5-21(15-28-31-33-34-32-28)20-6-8-22(9-7-20)36-16-19-13-25-26(17-37-29(25)27(30)14-19)24-11-10-23(35-3)12-18(24)2/h6-14,17,21H,15-16H2,1-3H3,(H,31,32,33,34)/t21-/m0/s1
InChIKeyISOULKYHXQOEPA-NRFANRHFSA-N
MW512.61 g/mol
LogP6.47
Rot. Bonds8

About 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole

5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole (PubChem CID 131986136) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
PubChem CID131986136
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1
InChIInChI=1S/C29H25FN4O2S/c1-4-5-21(15-28-31-33-34-32-28)20-6-8-22(9-7-20)36-16-19-13-25-26(17-37-29(25)27(30)14-19)24-11-10-23(35-3)12-18(24)2/h6-14,17,21H,15-16H2,1-3H3,(H,31,32,33,34)/t21-/m0/s1
InChIKeyISOULKYHXQOEPA-NRFANRHFSA-N
XLogP6.47
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986297
[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
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
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
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-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 162167032
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid
CID 131986322
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The IUPAC name of 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole (CID 131986136) is 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole.
What is the SMILES notation for 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The canonical SMILES for 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole is CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1.
What is the InChIKey of 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The InChIKey is ISOULKYHXQOEPA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-4-5-21(15-28-31-33-34-32-28)20-6-8-22(9-7-20)36-16-19-13-25-26(17-37-29(25)27(30)14-19)24-11-10-23(35-3)12-18(24)2/h6-14,17,21H,15-16H2,1-3H3,(H,31,32,33,34)/t21-/m0/s1.
What are the key properties of 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole has a molecular weight of 512.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole is sourced from PubChem (CID 131986136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).