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

C29H26FN3O4S — CID 58474341

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

(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-hydroxypyrrolidin-2-one (PubChem CID 58474341) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 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-hydroxypyrrolidin-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-hydroxypyrrolidin-2-one
• PubChem CID: 58474341
• Molecular Formula: C29H26FN3O4S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.16
• IUPAC Name: (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-hydroxypyrrolidin-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC[C@H](O)C5=O)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C29H26FN3O4S/c30-21-13-18(12-20(34)11-17-1-2-17)4-6-25(21)37-26-7-9-31-23-14-27(38-28(23)26)22-5-3-19(15-32-22)16-33-10-8-24(35)29(33)36/h3-7,9,13-15,17,24,35H,1-2,8,10-12,16H2/t24-/m0/s1
• InChIKey: DIDDEIQHTKWBNI-DEOSSOPVSA-N
• XLogP: 5.29
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxypyrrolidin-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-hydroxypyrrolidin-2-one (CID 58474341) is (3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC[C@H](O)C5=O)cn4)sc23)c(F)c1)CC1CC1.

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-hydroxypyrrolidin-2-one?

The InChIKey is DIDDEIQHTKWBNI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c30-21-13-18(12-20(34)11-17-1-2-17)4-6-25(21)37-26-7-9-31-23-14-27(38-28(23)26)22-5-3-19(15-32-22)16-33-10-8-24(35)29(33)36/h3-7,9,13-15,17,24,35H,1-2,8,10-12,16H2/t24-/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-hydroxypyrrolidin-2-one?

(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 531.61 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxypyrrolidin-2-one is sourced from PubChem (CID 58474341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).