N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

C34H28FN3O4S — CID 169134133

IUPACN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CNC(=O)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C34H28FN3O4S/c1-3-29(39)37-25-6-4-5-21(16-25)33-31(26-10-9-24(35)18-28(26)42-13-12-41-2)34-27(11-14-43-34)32(38-33)22-8-7-20-17-30(40)36-19-23(20)15-22/h3-11,14-16,18H,1,12-13,17,19H2,2H3,(H,36,40)(H,37,39)
InChIKeyCGUBBVSPHQVECP-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.76
Rot. Bonds9

About N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169134133) has the molecular formula C34H28FN3O4S and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
PubChem CID169134133
Molecular FormulaC34H28FN3O4S
Molecular Weight593.68 g/mol
Exact Mass593.18
IUPAC NameN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CNC(=O)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C34H28FN3O4S/c1-3-29(39)37-25-6-4-5-21(16-25)33-31(26-10-9-24(35)18-28(26)42-13-12-41-2)34-27(11-14-43-34)32(38-33)22-8-7-20-17-30(40)36-19-23(20)15-22/h3-11,14-16,18H,1,12-13,17,19H2,2H3,(H,36,40)(H,37,39)
InChIKeyCGUBBVSPHQVECP-UHFFFAOYSA-N
XLogP6.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169134133) is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CNC(=O)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The InChIKey is CGUBBVSPHQVECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O4S/c1-3-29(39)37-25-6-4-5-21(16-25)33-31(26-10-9-24(35)18-28(26)42-13-12-41-2)34-27(11-14-43-34)32(38-33)22-8-7-20-17-30(40)36-19-23(20)15-22/h3-11,14-16,18H,1,12-13,17,19H2,2H3,(H,36,40)(H,37,39).
What are the key properties of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 593.68 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).