3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one

C19H23N3O6S2 — CID 59270196

IUPAC3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one
SMILESCOc1cc(SSc2ncccc2[N+](=O)[O-])c(CNC(C)C(C)=O)c(OC)c1OC
InChIInChI=1S/C19H23N3O6S2/c1-11(12(2)23)21-10-13-16(9-15(26-3)18(28-5)17(13)27-4)29-30-19-14(22(24)25)7-6-8-20-19/h6-9,11,21H,10H2,1-5H3
InChIKeyITJDAQICCSKVIK-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.88
Rot. Bonds11

About 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one

3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one (PubChem CID 59270196) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one.

Molecular Properties

Compound Name3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one
PubChem CID59270196
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one
SMILESCOc1cc(SSc2ncccc2[N+](=O)[O-])c(CNC(C)C(C)=O)c(OC)c1OC
InChIInChI=1S/C19H23N3O6S2/c1-11(12(2)23)21-10-13-16(9-15(26-3)18(28-5)17(13)27-4)29-30-19-14(22(24)25)7-6-8-20-19/h6-9,11,21H,10H2,1-5H3
InChIKeyITJDAQICCSKVIK-UHFFFAOYSA-N
XLogP3.88
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
CID 59270325
1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane
CID 91182715
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
CID 47458840
dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate
CID 13236985
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
3-nitro-2-[2-[[2-[(3-nitro-2-pyridinyl)oxy]phenyl]disulfanyl]phenoxy]pyridine
CID 618978
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
6,7-dimethoxy-8-nitroquinoline
CID 616387
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one?
The IUPAC name of 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one (CID 59270196) is 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one.
What is the SMILES notation for 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one?
The canonical SMILES for 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one is COc1cc(SSc2ncccc2[N+](=O)[O-])c(CNC(C)C(C)=O)c(OC)c1OC.
What is the InChIKey of 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one?
The InChIKey is ITJDAQICCSKVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-11(12(2)23)21-10-13-16(9-15(26-3)18(28-5)17(13)27-4)29-30-19-14(22(24)25)7-6-8-20-19/h6-9,11,21H,10H2,1-5H3.
What are the key properties of 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one?
3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one has a molecular weight of 453.54 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one is sourced from PubChem (CID 59270196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).