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

C34H30FN3O3S — CID 175923824

IUPAC2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C34H30FN3O3S/c1-20(34(36)39)21-4-3-5-23(16-21)32-30(27-9-8-26(35)18-29(27)41-14-13-40-2)33-28(11-15-42-33)31(38-32)24-6-7-25-19-37-12-10-22(25)17-24/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H2,36,39)
InChIKeyQFTYGJFZVLSCNV-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.61
Rot. Bonds9

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

2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 175923824) has the molecular formula C34H30FN3O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
PubChem CID175923824
Molecular FormulaC34H30FN3O3S
Molecular Weight579.70 g/mol
Exact Mass579.20
IUPAC Name2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C34H30FN3O3S/c1-20(34(36)39)21-4-3-5-23(16-21)32-30(27-9-8-26(35)18-29(27)41-14-13-40-2)33-28(11-15-42-33)31(38-32)24-6-7-25-19-37-12-10-22(25)17-24/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H2,36,39)
InChIKeyQFTYGJFZVLSCNV-UHFFFAOYSA-N
XLogP6.61
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.61
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 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 175923824) is 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=C(C(N)=O)c1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The InChIKey is QFTYGJFZVLSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O3S/c1-20(34(36)39)21-4-3-5-23(16-21)32-30(27-9-8-26(35)18-29(27)41-14-13-40-2)33-28(11-15-42-33)31(38-32)24-6-7-25-19-37-12-10-22(25)17-24/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H2,36,39).
What are the key properties of 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 579.70 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175923824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).