4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole

C25H24ClFN2O2S — CID 46950201

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole
SMILESCOc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C25H24ClFN2O2S/c1-30-23-10-16-6-8-28(13-17(16)11-24(23)31-2)14-18-12-25-22(7-9-32-25)29(18)15-19-20(26)4-3-5-21(19)27/h3-5,7,9-12H,6,8,13-15H2,1-2H3
InChIKeyNSEAYVZAUXYWDZ-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.12
Rot. Bonds6

About 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole

4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole (PubChem CID 46950201) has the molecular formula C25H24ClFN2O2S and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole
PubChem CID46950201
Molecular FormulaC25H24ClFN2O2S
Molecular Weight471.00 g/mol
Exact Mass470.12
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole
SMILESCOc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C25H24ClFN2O2S/c1-30-23-10-16-6-8-28(13-17(16)11-24(23)31-2)14-18-12-25-22(7-9-32-25)29(18)15-19-20(26)4-3-5-21(19)27/h3-5,7,9-12H,6,8,13-15H2,1-2H3
InChIKeyNSEAYVZAUXYWDZ-UHFFFAOYSA-N
XLogP6.12
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrol-1-yl]-1,3-thiazole
CID 4516778
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 56949373
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1376491
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 10248060
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
2-(2,3-dihydro-1H-indol-7-ylmethyl)-7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 120855599

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole (CID 46950201) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole is COc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole?
The InChIKey is NSEAYVZAUXYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2S/c1-30-23-10-16-6-8-28(13-17(16)11-24(23)31-2)14-18-12-25-22(7-9-32-25)29(18)15-19-20(26)4-3-5-21(19)27/h3-5,7,9-12H,6,8,13-15H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole?
4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole has a molecular weight of 471.00 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thieno[3,2-b]pyrrole is sourced from PubChem (CID 46950201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).