3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione

C24H24ClFN4O3S — CID 138610070

About 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione (PubChem CID 138610070) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
• PubChem CID: 138610070
• Molecular Formula: C24H24ClFN4O3S
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.12
• IUPAC Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCN(C)C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
• InChI: InChI=1S/C24H24ClFN4O3S/c1-13-7-14(25)8-17(22(13)33-20-11-27-10-18(20)26)16-3-5-28-19-9-15(34-23(16)19)12-30-21(31)4-6-29(2)24(30)32/h3,5,7-9,18,20,27H,4,6,10-12H2,1-2H3/t18-,20+/m0/s1
• InChIKey: BYZQODUINXVMCN-AZUAARDMSA-N
• XLogP: 4.40
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione (CID 138610070) is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCN(C)C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?

The InChIKey is BYZQODUINXVMCN-AZUAARDMSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-13-7-14(25)8-17(22(13)33-20-11-27-10-18(20)26)16-3-5-28-19-9-15(34-23(16)19)12-30-21(31)4-6-29(2)24(30)32/h3,5,7-9,18,20,27H,4,6,10-12H2,1-2H3/t18-,20+/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione?

3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione has a molecular weight of 503.00 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 138610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).