(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one

C16H10INO4S — CID 46502722

IUPAC(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10INO4S/c1-22-16-11(17)6-9(7-12(16)18(20)21)8-14-15(19)10-4-2-3-5-13(10)23-14/h2-8H,1H3/b14-8-
InChIKeyFTFHGKOWBLHERV-ZSOIEALJSA-N
MW439.23 g/mol
LogP4.54
Rot. Bonds3

About (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 46502722) has the molecular formula C16H10INO4S and a molecular weight of 439.23 g/mol. Its IUPAC name is (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one
PubChem CID46502722
Molecular FormulaC16H10INO4S
Molecular Weight439.23 g/mol
Exact Mass438.94
IUPAC Name(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10INO4S/c1-22-16-11(17)6-9(7-12(16)18(20)21)8-14-15(19)10-4-2-3-5-13(10)23-14/h2-8H,1H3/b14-8-
InChIKeyFTFHGKOWBLHERV-ZSOIEALJSA-N
XLogP4.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one (CID 46502722) is (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one is COc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is FTFHGKOWBLHERV-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H10INO4S/c1-22-16-11(17)6-9(7-12(16)18(20)21)8-14-15(19)10-4-2-3-5-13(10)23-14/h2-8H,1H3/b14-8-.
What are the key properties of (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 439.23 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 46502722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).