1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C27H25NO2S — CID 162430770

IUPAC1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cccc2sccc12
InChIInChI=1S/C27H25NO2S/c1-29-25-17-23-21(16-26(25)30-18-19-6-3-2-4-7-19)12-14-28-24(23)11-10-20-8-5-9-27-22(20)13-15-31-27/h2-11,13,15-17,24,28H,12,14,18H2,1H3/b11-10+
InChIKeySVTQYQZNHOFWTN-ZHACJKMWSA-N
MW427.57 g/mol
LogP6.39
Rot. Bonds6

About 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 162430770) has the molecular formula C27H25NO2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID162430770
Molecular FormulaC27H25NO2S
Molecular Weight427.57 g/mol
Exact Mass427.16
IUPAC Name1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cccc2sccc12
InChIInChI=1S/C27H25NO2S/c1-29-25-17-23-21(16-26(25)30-18-19-6-3-2-4-7-19)12-14-28-24(23)11-10-20-8-5-9-27-22(20)13-15-31-27/h2-11,13,15-17,24,28H,12,14,18H2,1H3/b11-10+
InChIKeySVTQYQZNHOFWTN-ZHACJKMWSA-N
XLogP6.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 145107025
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257
7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167345956
1-[(E)-2-imidazo[1,2-a]pyrimidin-3-ylethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167346053
1-[(E)-2-(2-tert-butyl-4-methoxy-5-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;1-[(E)-2-(2-tert-butyl-4-methoxy-5-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 160879068

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 162430770) is 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cccc2sccc12.
What is the InChIKey of 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SVTQYQZNHOFWTN-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H25NO2S/c1-29-25-17-23-21(16-26(25)30-18-19-6-3-2-4-7-19)12-14-28-24(23)11-10-20-8-5-9-27-22(20)13-15-31-27/h2-11,13,15-17,24,28H,12,14,18H2,1H3/b11-10+.
What are the key properties of 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 427.57 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 162430770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).