[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

C31H37N6O7PS — CID 176805569

About [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (PubChem CID 176805569) has the molecular formula C31H37N6O7PS and a molecular weight of 668.71 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• PubChem CID: 176805569
• Molecular Formula: C31H37N6O7PS
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.22
• IUPAC Name: [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• SMILES: O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(c4cncnc4N4CCOCC4)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1
• InChI: InChI=1S/C31H37N6O7PS/c38-29(27-13-20-12-19(17-45(41,42)43)4-7-26(20)46-27)34-24-3-1-2-22-5-6-25(37(22)30(24)39)31(40)36-15-21(16-36)23-14-32-18-33-28(23)35-8-10-44-11-9-35/h4,7,12-14,18,21-22,24-25H,1-3,5-6,8-11,15-17H2,(H,34,38)(H2,41,42,43)/t22-,24-,25-/m0/s1
• InChIKey: WZNRDBFQUCDCCM-HVCNVCAESA-N
• XLogP: 2.47
• TPSA: 165.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (CID 176805569) is [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The canonical SMILES for [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(c4cncnc4N4CCOCC4)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1.

What is the InChIKey of [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The InChIKey is WZNRDBFQUCDCCM-HVCNVCAESA-N. The full InChI is InChI=1S/C31H37N6O7PS/c38-29(27-13-20-12-19(17-45(41,42)43)4-7-26(20)46-27)34-24-3-1-2-22-5-6-25(37(22)30(24)39)31(40)36-15-21(16-36)23-14-32-18-33-28(23)35-8-10-44-11-9-35/h4,7,12-14,18,21-22,24-25H,1-3,5-6,8-11,15-17H2,(H,34,38)(H2,41,42,43)/t22-,24-,25-/m0/s1.

What are the key properties of [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid has a molecular weight of 668.71 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is sourced from PubChem (CID 176805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).