2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one

C16H11NO5S — CID 3098939

IUPAC2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(O)ccc(C=C2Sc3ccccc3C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5S/c1-22-16-11(18)7-6-9(14(16)17(20)21)8-13-15(19)10-4-2-3-5-12(10)23-13/h2-8,18H,1H3
InChIKeyFMMDTOYEPSVBLZ-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.64
Rot. Bonds3

About 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one

2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 3098939) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one
PubChem CID3098939
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(O)ccc(C=C2Sc3ccccc3C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5S/c1-22-16-11(18)7-6-9(14(16)17(20)21)8-13-15(19)10-4-2-3-5-12(10)23-13/h2-8,18H,1H3
InChIKeyFMMDTOYEPSVBLZ-UHFFFAOYSA-N
XLogP3.64
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one (CID 3098939) is 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one is COc1c(O)ccc(C=C2Sc3ccccc3C2=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is FMMDTOYEPSVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-22-16-11(18)7-6-9(14(16)17(20)21)8-13-15(19)10-4-2-3-5-12(10)23-13/h2-8,18H,1H3.
What are the key properties of 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one?
2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 329.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 3098939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).