[2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate

C25H21FN8O3S2 — CID 178138599

About [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate

[2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate (PubChem CID 178138599) has the molecular formula C25H21FN8O3S2 and a molecular weight of 564.63 g/mol. Its IUPAC name is [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate.

Molecular Properties

• Compound Name: [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate
• PubChem CID: 178138599
• Molecular Formula: C25H21FN8O3S2
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.12
• IUPAC Name: [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])c1cccc(F)c1)C(=O)Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2
• InChI: InChI=1S/C25H21FN8O3S2/c26-14-3-1-2-12(6-14)21(28)39-22(29)24(36)33-16-11-31-20-5-4-17(34(20)25(16)37)23(35)32-10-15-7-13-9-30-19(27)8-18(13)38-15/h1-3,6-9,11,17,28-29H,4-5,10H2,(H2,27,30)(H,32,35)(H,33,36)/b28-21+,29-22-
• InChIKey: NXOYQVKHSXZRME-PFLWBVFGSA-N
• XLogP: 3.05
• TPSA: 179.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate?

The IUPAC name of [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate (CID 178138599) is [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate.

What is the SMILES notation for [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate?

The canonical SMILES for [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(F)c1)C(=O)Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2.

What is the InChIKey of [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate?

The InChIKey is NXOYQVKHSXZRME-PFLWBVFGSA-N. The full InChI is InChI=1S/C25H21FN8O3S2/c26-14-3-1-2-12(6-14)21(28)39-22(29)24(36)33-16-11-31-20-5-4-17(34(20)25(16)37)23(35)32-10-15-7-13-9-30-19(27)8-18(13)38-15/h1-3,6-9,11,17,28-29H,4-5,10H2,(H2,27,30)(H,32,35)(H,33,36)/b28-21+,29-22-.

What are the key properties of [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate?

[2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate has a molecular weight of 564.63 g/mol, XLogP of 3.05, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]amino]-2-oxoethanimidoyl] 3-fluorobenzenecarboximidothioate is sourced from PubChem (CID 178138599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).