methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate

C21H23N3O4S — CID 10693063

IUPACmethyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C\[N+](=O)[O-])SC)c1
InChIInChI=1S/C21H23N3O4S/c1-28-21(25)11-4-3-10-19(17-8-6-12-22-14-17)16-7-5-9-18(13-16)23-20(29-2)15-24(26)27/h5-10,12-15,23H,3-4,11H2,1-2H3/b19-10+,20-15+
InChIKeyFIRFJVCBKRJYMY-HUILQHJWSA-N
MW413.50 g/mol
LogP4.71
Rot. Bonds10

About methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate

methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate (PubChem CID 10693063) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
PubChem CID10693063
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C\[N+](=O)[O-])SC)c1
InChIInChI=1S/C21H23N3O4S/c1-28-21(25)11-4-3-10-19(17-8-6-12-22-14-17)16-7-5-9-18(13-16)23-20(29-2)15-24(26)27/h5-10,12-15,23H,3-4,11H2,1-2H3/b19-10+,20-15+
InChIKeyFIRFJVCBKRJYMY-HUILQHJWSA-N
XLogP4.71
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 177497337
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10411159
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The IUPAC name of methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate (CID 10693063) is methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate.
What is the SMILES notation for methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The canonical SMILES for methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate is COC(=O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C\[N+](=O)[O-])SC)c1.
What is the InChIKey of methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The InChIKey is FIRFJVCBKRJYMY-HUILQHJWSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-21(25)11-4-3-10-19(17-8-6-12-22-14-17)16-7-5-9-18(13-16)23-20(29-2)15-24(26)27/h5-10,12-15,23H,3-4,11H2,1-2H3/b19-10+,20-15+.
What are the key properties of methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate has a molecular weight of 413.50 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate is sourced from PubChem (CID 10693063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).