S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate

C46H45F2N4O8PS3 — CID 176806278

About S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate

S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate (PubChem CID 176806278) has the molecular formula C46H45F2N4O8PS3 and a molecular weight of 947.06 g/mol. Its IUPAC name is S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate
• PubChem CID: 176806278
• Molecular Formula: C46H45F2N4O8PS3
• Molecular Weight: 947.06 g/mol
• Exact Mass: 946.21
• IUPAC Name: S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate
• SMILES: O=C(SCCOP(=O)(OCCSC(=O)c1ccccc1)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CCCC4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)c1ccccc1
• InChI: InChI=1S/C46H45F2N4O8PS3/c47-46(48,61(58,59-21-23-62-44(56)30-9-3-1-4-10-30)60-22-24-63-45(57)31-11-5-2-6-12-31)35-16-19-39-33(25-35)26-40(64-39)41(53)50-37-15-7-14-36-17-18-38(52(36)42(37)54)43(55)51-28-34(29-51)32-13-8-20-49-27-32/h1-6,8-13,16,19-20,25-27,34,36-38H,7,14-15,17-18,21-24,28-29H2,(H,50,53)/t36?,37-,38-/m0/s1
• InChIKey: NXZMKQKMLQPNAG-RJHNEXDJSA-N
• XLogP: 8.99
• TPSA: 152.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.06
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate?

The IUPAC name of S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate (CID 176806278) is S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate.

What is the SMILES notation for S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate?

The canonical SMILES for S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate is O=C(SCCOP(=O)(OCCSC(=O)c1ccccc1)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CCCC4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)c1ccccc1.

What is the InChIKey of S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate?

The InChIKey is NXZMKQKMLQPNAG-RJHNEXDJSA-N. The full InChI is InChI=1S/C46H45F2N4O8PS3/c47-46(48,61(58,59-21-23-62-44(56)30-9-3-1-4-10-30)60-22-24-63-45(57)31-11-5-2-6-12-31)35-16-19-39-33(25-35)26-40(64-39)41(53)50-37-15-7-14-36-17-18-38(52(36)42(37)54)43(55)51-28-34(29-51)32-13-8-20-49-27-32/h1-6,8-13,16,19-20,25-27,34,36-38H,7,14-15,17-18,21-24,28-29H2,(H,50,53)/t36?,37-,38-/m0/s1.

What are the key properties of S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate?

S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate has a molecular weight of 947.06 g/mol, XLogP of 8.99, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate is sourced from PubChem (CID 176806278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).