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

C35H32FN3O3S — CID 169135756

IUPACN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCN(C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C35H32FN3O3S/c1-4-31(40)37-27-7-5-6-23(19-27)34-32(28-11-10-26(36)20-30(28)42-16-15-41-3)35-29(13-17-43-35)33(38-34)24-8-9-25-21-39(2)14-12-22(25)18-24/h4-11,13,17-20H,1,12,14-16,21H2,2-3H3,(H,37,40)
InChIKeyOPSBJPJFQAOUSA-UHFFFAOYSA-N
MW593.72 g/mol
LogP7.57
Rot. Bonds9

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

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169135756) has the molecular formula C35H32FN3O3S and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
PubChem CID169135756
Molecular FormulaC35H32FN3O3S
Molecular Weight593.72 g/mol
Exact Mass593.21
IUPAC NameN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCN(C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C35H32FN3O3S/c1-4-31(40)37-27-7-5-6-23(19-27)34-32(28-11-10-26(36)20-30(28)42-16-15-41-3)35-29(13-17-43-35)33(38-34)24-8-9-25-21-39(2)14-12-22(25)18-24/h4-11,13,17-20H,1,12,14-16,21H2,2-3H3,(H,37,40)
InChIKeyOPSBJPJFQAOUSA-UHFFFAOYSA-N
XLogP7.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 57.57
H-Bond Donors ≤ 51
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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169135756) is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCN(C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The InChIKey is OPSBJPJFQAOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O3S/c1-4-31(40)37-27-7-5-6-23(19-27)34-32(28-11-10-26(36)20-30(28)42-16-15-41-3)35-29(13-17-43-35)33(38-34)24-8-9-25-21-39(2)14-12-22(25)18-24/h4-11,13,17-20H,1,12,14-16,21H2,2-3H3,(H,37,40).
What are the key properties of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 593.72 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169135756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).