(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

C15H13NO6S — CID 112720405

IUPAC(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cccs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13NO6S/c1-21-12-7-9(11(16(19)20)8-13(12)22-2)6-10(15(17)18)14-4-3-5-23-14/h3-8H,1-2H3,(H,17,18)/b10-6-
InChIKeySVOMHILPGHPZEH-POHAHGRESA-N
MW335.34 g/mol
LogP3.30
Rot. Bonds6

About (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 112720405) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID112720405
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cccs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13NO6S/c1-21-12-7-9(11(16(19)20)8-13(12)22-2)6-10(15(17)18)14-4-3-5-23-14/h3-8H,1-2H3,(H,17,18)/b10-6-
InChIKeySVOMHILPGHPZEH-POHAHGRESA-N
XLogP3.30
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43352781
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 22680708
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 112720405) is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is COc1cc(/C=C(\C(=O)O)c2cccs2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is SVOMHILPGHPZEH-POHAHGRESA-N. The full InChI is InChI=1S/C15H13NO6S/c1-21-12-7-9(11(16(19)20)8-13(12)22-2)6-10(15(17)18)14-4-3-5-23-14/h3-8H,1-2H3,(H,17,18)/b10-6-.
What are the key properties of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 335.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 112720405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).