N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide

C24H19N9O3S2 — CID 178139213

About N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide

N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 178139213) has the molecular formula C24H19N9O3S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 178139213
• Molecular Formula: C24H19N9O3S2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.11
• IUPAC Name: N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
• SMILES: Nc1nncc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(-c6ccccc6)s5)c(=O)n43)cc12
• InChI: InChI=1S/C24H19N9O3S2/c25-19-14-8-13(37-17(14)11-28-30-19)9-27-20(34)16-6-7-18-26-10-15(24(36)33(16)18)29-21(35)23-32-31-22(38-23)12-4-2-1-3-5-12/h1-5,8,10-11,16H,6-7,9H2,(H2,25,30)(H,27,34)(H,29,35)/t16-/m0/s1
• InChIKey: LQANQEWVQXQTRY-INIZCTEOSA-N
• XLogP: 2.40
• TPSA: 170.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 178139213) is N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is Nc1nncc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(-c6ccccc6)s5)c(=O)n43)cc12.

What is the InChIKey of N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is LQANQEWVQXQTRY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19N9O3S2/c25-19-14-8-13(37-17(14)11-28-30-19)9-27-20(34)16-6-7-18-26-10-15(24(36)33(16)18)29-21(35)23-32-31-22(38-23)12-4-2-1-3-5-12/h1-5,8,10-11,16H,6-7,9H2,(H2,25,30)(H,27,34)(H,29,35)/t16-/m0/s1.

What are the key properties of N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?

N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 178139213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).