[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate

C41H38FN2O11PS3 — CID 90323676

About [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 90323676) has the molecular formula C41H38FN2O11PS3 and a molecular weight of 880.93 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
• PubChem CID: 90323676
• Molecular Formula: C41H38FN2O11PS3
• Molecular Weight: 880.93 g/mol
• Exact Mass: 880.14
• IUPAC Name: [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
• SMILES: CC1=C(CC(=O)Oc2ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc3ccc(P(=S)(S)N4CCOCC4)cc3)c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C41H38FN2O11PS3/c1-26-34(22-27-5-13-32(14-6-27)59(2)50)33-15-7-28(42)23-36(33)35(26)25-40(46)53-30-10-16-38(55-39(45)4-3-19-52-44(48)49)37(24-30)41(47)54-29-8-11-31(12-9-29)56(57,58)43-17-20-51-21-18-43/h5-16,22-24H,3-4,17-21,25H2,1-2H3,(H,57,58)/b34-22-
• InChIKey: DDUMTRQUNOBMTH-VQNDASPWSA-N
• XLogP: 7.20
• TPSA: 160.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.93
LogP ≤ 5	7.20
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate (CID 90323676) is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate.

What is the SMILES notation for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The canonical SMILES for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate is CC1=C(CC(=O)Oc2ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc3ccc(P(=S)(S)N4CCOCC4)cc3)c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.

What is the InChIKey of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The InChIKey is DDUMTRQUNOBMTH-VQNDASPWSA-N. The full InChI is InChI=1S/C41H38FN2O11PS3/c1-26-34(22-27-5-13-32(14-6-27)59(2)50)33-15-7-28(42)23-36(33)35(26)25-40(46)53-30-10-16-38(55-39(45)4-3-19-52-44(48)49)37(24-30)41(47)54-29-8-11-31(12-9-29)56(57,58)43-17-20-51-21-18-43/h5-16,22-24H,3-4,17-21,25H2,1-2H3,(H,57,58)/b34-22-.

What are the key properties of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 880.93 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).