3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide

C28H28N4O6S8 — CID 88897546

IUPAC3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide
SMILESNC(=O)CCSC1=C(SCCC(N)=O)SC(=C2SC(SCCc3ccc([N+](=O)[O-])cc3)=C(SCCc3ccc([N+](=O)[O-])cc3)S2)S1
InChIInChI=1S/C28H28N4O6S8/c29-21(33)11-15-41-25-26(42-16-12-22(30)34)46-28(45-25)27-43-23(39-13-9-17-1-5-19(6-2-17)31(35)36)24(44-27)40-14-10-18-3-7-20(8-4-18)32(37)38/h1-8H,9-16H2,(H2,29,33)(H2,30,34)
InChIKeyXXUXSGQNPZEAKV-UHFFFAOYSA-N
MW773.09 g/mol
LogP8.31
Rot. Bonds18

About 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide

3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide (PubChem CID 88897546) has the molecular formula C28H28N4O6S8 and a molecular weight of 773.09 g/mol. Its IUPAC name is 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide
PubChem CID88897546
Molecular FormulaC28H28N4O6S8
Molecular Weight773.09 g/mol
Exact Mass771.98
IUPAC Name3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide
SMILESNC(=O)CCSC1=C(SCCC(N)=O)SC(=C2SC(SCCc3ccc([N+](=O)[O-])cc3)=C(SCCc3ccc([N+](=O)[O-])cc3)S2)S1
InChIInChI=1S/C28H28N4O6S8/c29-21(33)11-15-41-25-26(42-16-12-22(30)34)46-28(45-25)27-43-23(39-13-9-17-1-5-19(6-2-17)31(35)36)24(44-27)40-14-10-18-3-7-20(8-4-18)32(37)38/h1-8H,9-16H2,(H2,29,33)(H2,30,34)
InChIKeyXXUXSGQNPZEAKV-UHFFFAOYSA-N
XLogP8.31
TPSA172.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.09
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)propanoate
CID 6923582
(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630527
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
CID 139082247
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide?
The IUPAC name of 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide (CID 88897546) is 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide is NC(=O)CCSC1=C(SCCC(N)=O)SC(=C2SC(SCCc3ccc([N+](=O)[O-])cc3)=C(SCCc3ccc([N+](=O)[O-])cc3)S2)S1.
What is the InChIKey of 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide?
The InChIKey is XXUXSGQNPZEAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S8/c29-21(33)11-15-41-25-26(42-16-12-22(30)34)46-28(45-25)27-43-23(39-13-9-17-1-5-19(6-2-17)31(35)36)24(44-27)40-14-10-18-3-7-20(8-4-18)32(37)38/h1-8H,9-16H2,(H2,29,33)(H2,30,34).
What are the key properties of 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide?
3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide has a molecular weight of 773.09 g/mol, XLogP of 8.31, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide is sourced from PubChem (CID 88897546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).