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

C35H32FN3O3S — CID 169135245

IUPACN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C35H32FN3O3S/c1-3-31(40)38-20-22-5-4-6-24(17-22)34-32(28-10-9-27(36)19-30(28)42-15-14-41-2)35-29(12-16-43-35)33(39-34)25-7-8-26-21-37-13-11-23(26)18-25/h3-10,12,16-19,37H,1,11,13-15,20-21H2,2H3,(H,38,40)
InChIKeyLOOILRNDZYCJFU-UHFFFAOYSA-N
MW593.72 g/mol
LogP6.91
Rot. Bonds10

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

N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide (PubChem CID 169135245) 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-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
PubChem CID169135245
Molecular FormulaC35H32FN3O3S
Molecular Weight593.72 g/mol
Exact Mass593.21
IUPAC NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C35H32FN3O3S/c1-3-31(40)38-20-22-5-4-6-24(17-22)34-32(28-10-9-27(36)19-30(28)42-15-14-41-2)35-29(12-16-43-35)33(39-34)25-7-8-26-21-37-13-11-23(26)18-25/h3-10,12,16-19,37H,1,11,13-15,20-21H2,2H3,(H,38,40)
InChIKeyLOOILRNDZYCJFU-UHFFFAOYSA-N
XLogP6.91
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 56.91
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-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide (CID 169135245) is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is LOOILRNDZYCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O3S/c1-3-31(40)38-20-22-5-4-6-24(17-22)34-32(28-10-9-27(36)19-30(28)42-15-14-41-2)35-29(12-16-43-35)33(39-34)25-7-8-26-21-37-13-11-23(26)18-25/h3-10,12,16-19,37H,1,11,13-15,20-21H2,2H3,(H,38,40).
What are the key properties of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide?
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 593.72 g/mol, XLogP of 6.91, 10 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-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 169135245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).