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]methyl]prop-2-enamide

C35H32FN3O3S — CID 175923822

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]methyl]prop-2-enamide
SMILESC=C(Cc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1)C(N)=O
InChIInChI=1S/C35H32FN3O3S/c1-21(35(37)40)16-22-4-3-5-24(17-22)33-31(28-9-8-27(36)19-30(28)42-14-13-41-2)34-29(11-15-43-34)32(39-33)25-6-7-26-20-38-12-10-23(26)18-25/h3-9,11,15,17-19,38H,1,10,12-14,16,20H2,2H3,(H2,37,40)
InChIKeyDBQMSWDIFRTPPA-UHFFFAOYSA-N
MW593.72 g/mol
LogP6.69
Rot. Bonds10

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]methyl]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]methyl]prop-2-enamide (PubChem CID 175923822) has the molecular formula C35H32FN3O3S and a molecular weight of 593.72 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]methyl]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]methyl]prop-2-enamide
PubChem CID175923822
Molecular FormulaC35H32FN3O3S
Molecular Weight593.72 g/mol
Exact Mass593.21
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]methyl]prop-2-enamide
SMILESC=C(Cc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1)C(N)=O
InChIInChI=1S/C35H32FN3O3S/c1-21(35(37)40)16-22-4-3-5-24(17-22)33-31(28-9-8-27(36)19-30(28)42-14-13-41-2)34-29(11-15-43-34)32(39-33)25-6-7-26-20-38-12-10-23(26)18-25/h3-9,11,15,17-19,38H,1,10,12-14,16,20H2,2H3,(H2,37,40)
InChIKeyDBQMSWDIFRTPPA-UHFFFAOYSA-N
XLogP6.69
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 56.69
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]methyl]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]methyl]prop-2-enamide (CID 175923822) 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]methyl]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]methyl]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]methyl]prop-2-enamide is C=C(Cc1cccc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1)C(N)=O.
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]methyl]prop-2-enamide?
The InChIKey is DBQMSWDIFRTPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O3S/c1-21(35(37)40)16-22-4-3-5-24(17-22)33-31(28-9-8-27(36)19-30(28)42-14-13-41-2)34-29(11-15-43-34)32(39-33)25-6-7-26-20-38-12-10-23(26)18-25/h3-9,11,15,17-19,38H,1,10,12-14,16,20H2,2H3,(H2,37,40).
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]methyl]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]methyl]prop-2-enamide has a molecular weight of 593.72 g/mol, XLogP of 6.69, 10 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]methyl]prop-2-enamide is sourced from PubChem (CID 175923822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).