5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate

C11H14N3O5S- — CID 139594610

IUPAC5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C(=O)[O-])o1
InChIInChI=1S/C11H15N3O5S/c1-12-10(6-14(17)18)13-4-5-20-7-8-2-3-9(19-8)11(15)16/h2-3,6,12-13H,4-5,7H2,1H3,(H,15,16)/p-1/b10-6+
InChIKeyCSBKVBOESJZNHL-UXBLZVDNSA-M
MW300.32 g/mol
LogP-0.24
Rot. Bonds9

About 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate

5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate (PubChem CID 139594610) has the molecular formula C11H14N3O5S- and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
PubChem CID139594610
Molecular FormulaC11H14N3O5S-
Molecular Weight300.32 g/mol
Exact Mass300.07
IUPAC Name5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C(=O)[O-])o1
InChIInChI=1S/C11H15N3O5S/c1-12-10(6-14(17)18)13-4-5-20-7-8-2-3-9(19-8)11(15)16/h2-3,6,12-13H,4-5,7H2,1H3,(H,15,16)/p-1/b10-6+
InChIKeyCSBKVBOESJZNHL-UXBLZVDNSA-M
XLogP-0.24
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173269458
1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 78302655
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine;hydrochloride
CID 6917896
4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione
CID 59880366
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate?
The IUPAC name of 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate (CID 139594610) is 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate is CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C(=O)[O-])o1.
What is the InChIKey of 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate?
The InChIKey is CSBKVBOESJZNHL-UXBLZVDNSA-M. The full InChI is InChI=1S/C11H15N3O5S/c1-12-10(6-14(17)18)13-4-5-20-7-8-2-3-9(19-8)11(15)16/h2-3,6,12-13H,4-5,7H2,1H3,(H,15,16)/p-1/b10-6+.
What are the key properties of 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate?
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate has a molecular weight of 300.32 g/mol, XLogP of -0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 139594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).