[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate

C25H20F3N3O6S2 — CID 90829658

About [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate

[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 90829658) has the molecular formula C25H20F3N3O6S2 and a molecular weight of 579.58 g/mol. Its IUPAC name is [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 90829658
• Molecular Formula: C25H20F3N3O6S2
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.07
• IUPAC Name: [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4csc5ccnc(OC(=O)C(F)(F)F)c45)C3=O)cc2c1
• InChI: InChI=1S/C25H20F3N3O6S2/c1-36-17-4-2-14-3-5-18(11-15(14)10-17)39(34,35)30-19-7-9-31(23(19)32)12-16-13-38-20-6-8-29-22(21(16)20)37-24(33)25(26,27)28/h2-6,8,10-11,13,19,30H,7,9,12H2,1H3
• InChIKey: LVCYSVZBMHHZOR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate (CID 90829658) is [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate is COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4csc5ccnc(OC(=O)C(F)(F)F)c45)C3=O)cc2c1.

What is the InChIKey of [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is LVCYSVZBMHHZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6S2/c1-36-17-4-2-14-3-5-18(11-15(14)10-17)39(34,35)30-19-7-9-31(23(19)32)12-16-13-38-20-6-8-29-22(21(16)20)37-24(33)25(26,27)28/h2-6,8,10-11,13,19,30H,7,9,12H2,1H3.

What are the key properties of [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate?

[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 579.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90829658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).