[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] pyridine-4-carboximidothioate

C24H21N9O3S2 — CID 178138652

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] pyridine-4-carboximidothioate

[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] pyridine-4-carboximidothioate (PubChem CID 178138652) has the molecular formula C24H21N9O3S2 and a molecular weight of 547.63 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] pyridine-4-carboximidothioate.

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] pyridine-4-carboximidothioate
• PubChem CID: 178138652
• Molecular Formula: C24H21N9O3S2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.12
• 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] pyridine-4-carboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])c1ccncc1)C(=O)Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2
• InChI: InChI=1S/C24H21N9O3S2/c25-18-8-17-13(9-29-18)7-14(37-17)10-31-22(34)16-1-2-19-30-11-15(24(36)33(16)19)32-23(35)21(27)38-20(26)12-3-5-28-6-4-12/h3-9,11,16,26-27H,1-2,10H2,(H2,25,29)(H,31,34)(H,32,35)/b26-20+,27-21-
• InChIKey: OAFIBNYLURVXHP-DSKJESRBSA-N
• XLogP: 2.31
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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] pyridine-4-carboximidothioate?

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] pyridine-4-carboximidothioate (CID 178138652) 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] pyridine-4-carboximidothioate.

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] pyridine-4-carboximidothioate?

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] pyridine-4-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccncc1)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] pyridine-4-carboximidothioate?

The InChIKey is OAFIBNYLURVXHP-DSKJESRBSA-N. The full InChI is InChI=1S/C24H21N9O3S2/c25-18-8-17-13(9-29-18)7-14(37-17)10-31-22(34)16-1-2-19-30-11-15(24(36)33(16)19)32-23(35)21(27)38-20(26)12-3-5-28-6-4-12/h3-9,11,16,26-27H,1-2,10H2,(H2,25,29)(H,31,34)(H,32,35)/b26-20+,27-21-.

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] pyridine-4-carboximidothioate?

[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] pyridine-4-carboximidothioate has a molecular weight of 547.63 g/mol, XLogP of 2.31, 5 rotatable bonds, 5 hydrogen bond donors, and 12 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] pyridine-4-carboximidothioate is sourced from PubChem (CID 178138652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).