1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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

C30H25F2N5O2S2 — CID 169135018

About 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 169135018) has the molecular formula C30H25F2N5O2S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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: 169135018
• Molecular Formula: C30H25F2N5O2S2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.14
• IUPAC Name: 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)sc2C1
• InChI: InChI=1S/C30H25F2N5O2S2/c1-5-24(38)37-8-6-21-23(14-37)41-30(34-21)28-26(25-20(32)11-18(31)12-22(25)39-15(2)3)29-19(7-9-40-29)27(35-28)17-10-16(4)36-33-13-17/h5,7,9-13,15H,1,6,8,14H2,2-4H3
• InChIKey: CMFPBDWXEJVXSO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 81.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
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 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 169135018) is 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)sc2C1.

What is the InChIKey of 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 CMFPBDWXEJVXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O2S2/c1-5-24(38)37-8-6-21-23(14-37)41-30(34-21)28-26(25-20(32)11-18(31)12-22(25)39-15(2)3)29-19(7-9-40-29)27(35-28)17-10-16(4)36-33-13-17/h5,7,9-13,15H,1,6,8,14H2,2-4H3.

What are the key properties of 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 589.69 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 169135018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).