5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one

C33H32FN3O3S — CID 169136127

IUPAC5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one
SMILESCOCCOc1cc(F)ccc1-c1c(-c2ccc(=O)n(C(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H32FN3O3S/c1-20(2)37-19-24(6-9-29(37)38)32-30(26-8-7-25(34)17-28(26)40-14-13-39-3)33-27(11-15-41-33)31(36-32)22-4-5-23-18-35-12-10-21(23)16-22/h4-9,11,15-17,19-20,35H,10,12-14,18H2,1-3H3
InChIKeyAKJQBFBBZAOWSZ-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.85
Rot. Bonds8

About 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one

5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 169136127) has the molecular formula C33H32FN3O3S and a molecular weight of 569.70 g/mol. Its IUPAC name is 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one
PubChem CID169136127
Molecular FormulaC33H32FN3O3S
Molecular Weight569.70 g/mol
Exact Mass569.21
IUPAC Name5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one
SMILESCOCCOc1cc(F)ccc1-c1c(-c2ccc(=O)n(C(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H32FN3O3S/c1-20(2)37-19-24(6-9-29(37)38)32-30(26-8-7-25(34)17-28(26)40-14-13-39-3)33-27(11-15-41-33)31(36-32)22-4-5-23-18-35-12-10-21(23)16-22/h4-9,11,15-17,19-20,35H,10,12-14,18H2,1-3H3
InChIKeyAKJQBFBBZAOWSZ-UHFFFAOYSA-N
XLogP6.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one (CID 169136127) is 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one is COCCOc1cc(F)ccc1-c1c(-c2ccc(=O)n(C(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is AKJQBFBBZAOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3S/c1-20(2)37-19-24(6-9-29(37)38)32-30(26-8-7-25(34)17-28(26)40-14-13-39-3)33-27(11-15-41-33)31(36-32)22-4-5-23-18-35-12-10-21(23)16-22/h4-9,11,15-17,19-20,35H,10,12-14,18H2,1-3H3.
What are the key properties of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one?
5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 569.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 169136127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).