[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate

C23H26N3O9PS2 — CID 90323404

IUPAC[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H26N3O9PS2/c1-16(27)24-17-4-9-21(35-22(28)3-2-12-33-26(30)31)20(15-17)23(29)34-18-5-7-19(8-6-18)36(37,38)25-10-13-32-14-11-25/h4-9,15H,2-3,10-14H2,1H3,(H,24,27)(H,37,38)
InChIKeyJIKVNQQORJSCON-UHFFFAOYSA-N
MW583.58 g/mol
LogP2.95
Rot. Bonds11

About [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 90323404) has the molecular formula C23H26N3O9PS2 and a molecular weight of 583.58 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID90323404
Molecular FormulaC23H26N3O9PS2
Molecular Weight583.58 g/mol
Exact Mass583.08
IUPAC Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H26N3O9PS2/c1-16(27)24-17-4-9-21(35-22(28)3-2-12-33-26(30)31)20(15-17)23(29)34-18-5-7-19(8-6-18)36(37,38)25-10-13-32-14-11-25/h4-9,15H,2-3,10-14H2,1H3,(H,24,27)(H,37,38)
InChIKeyJIKVNQQORJSCON-UHFFFAOYSA-N
XLogP2.95
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
CID 140648941
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
CID 158992935
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
[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
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
CID 144534370
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
CID 158273100

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate (CID 90323404) is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate is CC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1.
What is the InChIKey of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is JIKVNQQORJSCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O9PS2/c1-16(27)24-17-4-9-21(35-22(28)3-2-12-33-26(30)31)20(15-17)23(29)34-18-5-7-19(8-6-18)36(37,38)25-10-13-32-14-11-25/h4-9,15H,2-3,10-14H2,1H3,(H,24,27)(H,37,38).
What are the key properties of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate?
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 583.58 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).