1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one

C31H27FN4O3S — CID 176827623

IUPAC1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cnc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C31H27FN4O3S/c1-3-27(37)36-17-25(34-18-36)30-28(23-7-6-22(32)15-26(23)39-12-11-38-2)31-24(9-13-40-31)29(35-30)20-4-5-21-16-33-10-8-19(21)14-20/h3-7,9,13-15,17-18,33H,1,8,10-12,16H2,2H3
InChIKeyZOERJOYKUUFWRQ-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.13
Rot. Bonds8

About 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one

1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one (PubChem CID 176827623) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one
PubChem CID176827623
Molecular FormulaC31H27FN4O3S
Molecular Weight554.65 g/mol
Exact Mass554.18
IUPAC Name1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cnc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C31H27FN4O3S/c1-3-27(37)36-17-25(34-18-36)30-28(23-7-6-22(32)15-26(23)39-12-11-38-2)31-24(9-13-40-31)29(35-30)20-4-5-21-16-33-10-8-19(21)14-20/h3-7,9,13-15,17-18,33H,1,8,10-12,16H2,2H3
InChIKeyZOERJOYKUUFWRQ-UHFFFAOYSA-N
XLogP6.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one (CID 176827623) is 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one is C=CC(=O)n1cnc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one?
The InChIKey is ZOERJOYKUUFWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c1-3-27(37)36-17-25(34-18-36)30-28(23-7-6-22(32)15-26(23)39-12-11-38-2)31-24(9-13-40-31)29(35-30)20-4-5-21-16-33-10-8-19(21)14-20/h3-7,9,13-15,17-18,33H,1,8,10-12,16H2,2H3.
What are the key properties of 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one?
1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one has a molecular weight of 554.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176827623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).