N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid

C19H17ClF3N5O5S3 — CID 158398293

About N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158398293) has the molecular formula C19H17ClF3N5O5S3 and a molecular weight of 584.02 g/mol. Its IUPAC name is N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158398293
• Molecular Formula: C19H17ClF3N5O5S3
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.00
• IUPAC Name: N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncnc2cc(CN3CC[C@H](NS(=O)(=O)C=Cc4ccc(Cl)s4)C3=O)sc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H16ClN5O3S3.C2HF3O2/c18-14-2-1-10(27-14)4-6-29(25,26)22-12-3-5-23(17(12)24)8-11-7-13-15(28-11)16(19)21-9-20-13;3-2(4,5)1(6)7/h1-2,4,6-7,9,12,22H,3,5,8H2,(H2,19,20,21);(H,6,7)/t12-;/m0./s1
• InChIKey: GXUDTCQTRGVOCH-YDALLXLXSA-N
• XLogP: 3.31
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid (CID 158398293) is N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid is Nc1ncnc2cc(CN3CC[C@H](NS(=O)(=O)C=Cc4ccc(Cl)s4)C3=O)sc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GXUDTCQTRGVOCH-YDALLXLXSA-N. The full InChI is InChI=1S/C17H16ClN5O3S3.C2HF3O2/c18-14-2-1-10(27-14)4-6-29(25,26)22-12-3-5-23(17(12)24)8-11-7-13-15(28-11)16(19)21-9-20-13;3-2(4,5)1(6)7/h1-2,4,6-7,9,12,22H,3,5,8H2,(H2,19,20,21);(H,6,7)/t12-;/m0./s1.

What are the key properties of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid?

N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 584.02 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158398293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).