2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline

C27H21N5O2S — CID 14995293

IUPAC2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline
SMILESCc1c(-c2nn[nH]n2)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12
InChIInChI=1S/C27H21N5O2S/c1-17-23-14-22(11-12-25(23)35-26(17)27-29-31-32-30-27)33-15-18-5-4-7-21(13-18)34-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30,31,32)
InChIKeyXYVYJMGCFCNVKG-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.10
Rot. Bonds7

About 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline

2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline (PubChem CID 14995293) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline
PubChem CID14995293
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline
SMILESCc1c(-c2nn[nH]n2)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12
InChIInChI=1S/C27H21N5O2S/c1-17-23-14-22(11-12-25(23)35-26(17)27-29-31-32-30-27)33-15-18-5-4-7-21(13-18)34-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30,31,32)
InChIKeyXYVYJMGCFCNVKG-UHFFFAOYSA-N
XLogP6.10
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995097
2-[[3-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 19856213
2-[[2-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 22616039
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 163467105
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750527
2-[[4-[[2-methyl-6-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 22616083
2-[[2-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 173254790
2-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
CID 10293984

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline (CID 14995293) is 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline is Cc1c(-c2nn[nH]n2)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12.
What is the InChIKey of 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline?
The InChIKey is XYVYJMGCFCNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-23-14-22(11-12-25(23)35-26(17)27-29-31-32-30-27)33-15-18-5-4-7-21(13-18)34-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline?
2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline has a molecular weight of 479.57 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14995293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).