1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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

C32H24F2N4O4S2 — CID 169133939

About 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169133939) has the molecular formula C32H24F2N4O4S2 and a molecular weight of 630.70 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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: 169133939
• Molecular Formula: C32H24F2N4O4S2
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.12
• IUPAC Name: 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4ccc5ocnc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
• InChI: InChI=1S/C32H24F2N4O4S2/c1-3-26(39)38-8-6-21-25(15-38)44-32(36-21)30-28(27-20(34)13-18(33)14-24(27)41-10-9-40-2)31-19(7-11-43-31)29(37-30)17-4-5-23-22(12-17)35-16-42-23/h3-5,7,11-14,16H,1,6,8-10,15H2,2H3
• InChIKey: TYQJWFPMVUAFBB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 90.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169133939) is 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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(-c4ccc5ocnc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1.

What is the InChIKey of 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 TYQJWFPMVUAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O4S2/c1-3-26(39)38-8-6-21-25(15-38)44-32(36-21)30-28(27-20(34)13-18(33)14-24(27)41-10-9-40-2)31-19(7-11-43-31)29(37-30)17-4-5-23-22(12-17)35-16-42-23/h3-5,7,11-14,16H,1,6,8-10,15H2,2H3.

What are the key properties of 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 630.70 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]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 169133939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).