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

C32H25F2N5O3S2 — CID 169134079

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

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169134079) has the molecular formula C32H25F2N5O3S2 and a molecular weight of 629.71 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 169134079
• Molecular Formula: C32H25F2N5O3S2
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.14
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)sc2C1
• InChI: InChI=1S/C32H25F2N5O3S2/c1-3-26(41)39-8-6-23-25(16-39)44-32(35-23)30-28(27-21(34)13-19(33)14-24(27)42-10-9-40)31-20(7-11-43-31)29(36-30)17-4-5-22-18(12-17)15-38(2)37-22/h3-5,7,11-15,40H,1,6,8-10,16H2,2H3
• InChIKey: QCJJRVUCUCUVAV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 169134079) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)sc2C1.

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

The InChIKey is QCJJRVUCUCUVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O3S2/c1-3-26(41)39-8-6-23-25(16-39)44-32(35-23)30-28(27-21(34)13-19(33)14-24(27)42-10-9-40)31-20(7-11-43-31)29(36-30)17-4-5-22-18(12-17)15-38(2)37-22/h3-5,7,11-15,40H,1,6,8-10,16H2,2H3.

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

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 629.71 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).