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

C16H11NO4S — CID 1240461

IUPAC(2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(/C=C2\Sc3ccccc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4S/c1-21-16-10(5-4-7-12(16)17(19)20)9-14-15(18)11-6-2-3-8-13(11)22-14/h2-9H,1H3/b14-9-
InChIKeyISCQXWMUQKSHQW-ZROIWOOFSA-N
MW313.33 g/mol
LogP3.93
Rot. Bonds3

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

(2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 1240461) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one
PubChem CID1240461
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name(2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1c(/C=C2\Sc3ccccc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4S/c1-21-16-10(5-4-7-12(16)17(19)20)9-14-15(18)11-6-2-3-8-13(11)22-14/h2-9H,1H3/b14-9-
InChIKeyISCQXWMUQKSHQW-ZROIWOOFSA-N
XLogP3.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.93
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': '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-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one (CID 1240461) is (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one is COc1c(/C=C2\Sc3ccccc3C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is ISCQXWMUQKSHQW-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-21-16-10(5-4-7-12(16)17(19)20)9-14-15(18)11-6-2-3-8-13(11)22-14/h2-9H,1H3/b14-9-.
What are the key properties of (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 313.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-methoxy-3-nitrophenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1240461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).