methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate

C27H21NO4S — CID 14995287

IUPACmethyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1
InChIInChI=1S/C27H21NO4S/c1-30-27(29)26-15-20-14-23(11-12-25(20)33-26)31-16-18-5-4-7-22(13-18)32-17-21-10-9-19-6-2-3-8-24(19)28-21/h2-15H,16-17H2,1H3
InChIKeyVYUHNUQNBMQCMU-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.39
Rot. Bonds7

About methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate

methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate (PubChem CID 14995287) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
PubChem CID14995287
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Namemethyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1
InChIInChI=1S/C27H21NO4S/c1-30-27(29)26-15-20-14-23(11-12-25(20)33-26)31-16-18-5-4-7-22(13-18)32-17-21-10-9-19-6-2-3-8-24(19)28-21/h2-15H,16-17H2,1H3
InChIKeyVYUHNUQNBMQCMU-UHFFFAOYSA-N
XLogP6.39
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate (CID 14995287) is methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1.
What is the InChIKey of methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The InChIKey is VYUHNUQNBMQCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-30-27(29)26-15-20-14-23(11-12-25(20)33-26)31-16-18-5-4-7-22(13-18)32-17-21-10-9-19-6-2-3-8-24(19)28-21/h2-15H,16-17H2,1H3.
What are the key properties of methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14995287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).