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

C20H13NO5S — CID 1105753

IUPAC(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5S/c1-25-12-6-8-14(16(10-12)21(23)24)17-9-7-13(26-17)11-19-20(22)15-4-2-3-5-18(15)27-19/h2-11H,1H3/b19-11-
InChIKeySACRILLVUKWISK-ODLFYWEKSA-N
MW379.39 g/mol
LogP5.19
Rot. Bonds4

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

(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 1105753) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID1105753
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5S/c1-25-12-6-8-14(16(10-12)21(23)24)17-9-7-13(26-17)11-19-20(22)15-4-2-3-5-18(15)27-19/h2-11H,1H3/b19-11-
InChIKeySACRILLVUKWISK-ODLFYWEKSA-N
XLogP5.19
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', '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-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 1105753) is (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is COc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is SACRILLVUKWISK-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H13NO5S/c1-25-12-6-8-14(16(10-12)21(23)24)17-9-7-13(26-17)11-19-20(22)15-4-2-3-5-18(15)27-19/h2-11H,1H3/b19-11-.
What are the key properties of (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 379.39 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).