2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine

C18H20N2O8S — CID 140612812

IUPAC2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H20N2O8S/c1-25-15-6-5-13(16(26-2)17(15)27-3)7-8-29(23,24)11-12-9-14(20(21)22)18(28-4)19-10-12/h5-10H,11H2,1-4H3/b8-7+
InChIKeyQBSSSMVBSXKMMD-BQYQJAHWSA-N
MW424.43 g/mol
LogP2.61
Rot. Bonds9

About 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine

2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine (PubChem CID 140612812) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine.

Molecular Properties

Compound Name2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
PubChem CID140612812
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H20N2O8S/c1-25-15-6-5-13(16(26-2)17(15)27-3)7-8-29(23,24)11-12-9-14(20(21)22)18(28-4)19-10-12/h5-10H,11H2,1-4H3/b8-7+
InChIKeyQBSSSMVBSXKMMD-BQYQJAHWSA-N
XLogP2.61
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

CID 88875877
CID 88875877
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid
CID 87269951
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
CID 126519477
5-bromo-2-(4-ethyl-2-methoxyphenoxy)-3-nitropyridine
CID 107667629
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine?
The IUPAC name of 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine (CID 140612812) is 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine.
What is the SMILES notation for 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine?
The canonical SMILES for 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine is COc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c([N+](=O)[O-])c2)c(OC)c1OC.
What is the InChIKey of 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine?
The InChIKey is QBSSSMVBSXKMMD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-25-15-6-5-13(16(26-2)17(15)27-3)7-8-29(23,24)11-12-9-14(20(21)22)18(28-4)19-10-12/h5-10H,11H2,1-4H3/b8-7+.
What are the key properties of 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine?
2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine has a molecular weight of 424.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine is sourced from PubChem (CID 140612812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).