(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one

C30H28FN3O3S — CID 58474896

About (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one

(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one (PubChem CID 58474896) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
• PubChem CID: 58474896
• Molecular Formula: C30H28FN3O3S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.18
• IUPAC Name: (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
• SMILES: C[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O
• InChI: InChI=1S/C30H28FN3O3S/c1-18-9-11-34(30(18)36)17-21-4-6-24(33-16-21)28-15-25-29(38-28)27(8-10-32-25)37-26-7-5-20(14-23(26)31)13-22(35)12-19-2-3-19/h4-8,10,14-16,18-19H,2-3,9,11-13,17H2,1H3/t18-/m0/s1
• InChIKey: UMFVYDIMAKROKE-SFHVURJKSA-N
• XLogP: 6.57
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The IUPAC name of (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one (CID 58474896) is (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The canonical SMILES for (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one is C[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O.

What is the InChIKey of (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The InChIKey is UMFVYDIMAKROKE-SFHVURJKSA-N. The full InChI is InChI=1S/C30H28FN3O3S/c1-18-9-11-34(30(18)36)17-21-4-6-24(33-16-21)28-15-25-29(38-28)27(8-10-32-25)37-26-7-5-20(14-23(26)31)13-22(35)12-19-2-3-19/h4-8,10,14-16,18-19H,2-3,9,11-13,17H2,1H3/t18-/m0/s1.

What are the key properties of (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 529.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 58474896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).