1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine

C12H17N3O4S — CID 70574613

IUPAC1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
SMILESCOC(=C[N+](=O)[O-])NCCSCc1ncccc1OC
InChIInChI=1S/C12H17N3O4S/c1-18-11-4-3-5-13-10(11)9-20-7-6-14-12(19-2)8-15(16)17/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeyNTAFWBMFTRSYBY-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.63
Rot. Bonds9

About 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine

1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine (PubChem CID 70574613) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine.

Molecular Properties

Compound Name1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
PubChem CID70574613
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
SMILESCOC(=C[N+](=O)[O-])NCCSCc1ncccc1OC
InChIInChI=1S/C12H17N3O4S/c1-18-11-4-3-5-13-10(11)9-20-7-6-14-12(19-2)8-15(16)17/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeyNTAFWBMFTRSYBY-UHFFFAOYSA-N
XLogP1.63
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 20508668
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
CID 70508656
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624025
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623595
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
1-N'-[2-[(4-bromo-3-methyl-1,2-thiazol-5-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624177
1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 163662139

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine?
The IUPAC name of 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine (CID 70574613) is 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine.
What is the SMILES notation for 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine?
The canonical SMILES for 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine is COC(=C[N+](=O)[O-])NCCSCc1ncccc1OC.
What is the InChIKey of 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine?
The InChIKey is NTAFWBMFTRSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-18-11-4-3-5-13-10(11)9-20-7-6-14-12(19-2)8-15(16)17/h3-5,8,14H,6-7,9H2,1-2H3.
What are the key properties of 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine?
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine has a molecular weight of 299.35 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine is sourced from PubChem (CID 70574613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).