7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

C33H26F2N4O4S2 — CID 169135020

About 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 169135020) has the molecular formula C33H26F2N4O4S2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
• PubChem CID: 169135020
• Molecular Formula: C33H26F2N4O4S2
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.14
• IUPAC Name: 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
• SMILES: C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)sc2C1
• InChI: InChI=1S/C33H26F2N4O4S2/c1-2-27(42)39-7-5-23-25(16-39)45-33(37-23)31-29(28-22(35)13-20(34)14-24(28)43-9-8-40)32-21(6-10-44-32)30(38-31)18-4-3-17-12-26(41)36-15-19(17)11-18/h2-4,6,10-11,13-14,40H,1,5,7-9,12,15-16H2,(H,36,41)
• InChIKey: KQEOQPDXYWLEJO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?

The IUPAC name of 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (CID 169135020) is 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.

What is the SMILES notation for 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?

The canonical SMILES for 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)sc2C1.

What is the InChIKey of 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?

The InChIKey is KQEOQPDXYWLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O4S2/c1-2-27(42)39-7-5-23-25(16-39)45-33(37-23)31-29(28-22(35)13-20(34)14-24(28)43-9-8-40)32-21(6-10-44-32)30(38-31)18-4-3-17-12-26(41)36-15-19(17)11-18/h2-4,6,10-11,13-14,40H,1,5,7-9,12,15-16H2,(H,36,41).

What are the key properties of 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?

7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 644.73 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 169135020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).