(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one

C20H12N4O3S — CID 168893642

IUPAC(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(O)c(-c4nn[nH]n4)c3)o2)Sc2ccccc21
InChIInChI=1S/C20H12N4O3S/c25-15-7-5-11(9-14(15)20-21-23-24-22-20)16-8-6-12(27-16)10-18-19(26)13-3-1-2-4-17(13)28-18/h1-10,25H,(H,21,22,23,24)/b18-10-
InChIKeyOQBIEXNCYPSXQK-ZDLGFXPLSA-N
MW388.41 g/mol
LogP4.16
Rot. Bonds3

About (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 168893642) has the molecular formula C20H12N4O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID168893642
Molecular FormulaC20H12N4O3S
Molecular Weight388.41 g/mol
Exact Mass388.06
IUPAC Name(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(O)c(-c4nn[nH]n4)c3)o2)Sc2ccccc21
InChIInChI=1S/C20H12N4O3S/c25-15-7-5-11(9-14(15)20-21-23-24-22-20)16-8-6-12(27-16)10-18-19(26)13-3-1-2-4-17(13)28-18/h1-10,25H,(H,21,22,23,24)/b18-10-
InChIKeyOQBIEXNCYPSXQK-ZDLGFXPLSA-N
XLogP4.16
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 168893642) is (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(-c3ccc(O)c(-c4nn[nH]n4)c3)o2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is OQBIEXNCYPSXQK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H12N4O3S/c25-15-7-5-11(9-14(15)20-21-23-24-22-20)16-8-6-12(27-16)10-18-19(26)13-3-1-2-4-17(13)28-18/h1-10,25H,(H,21,22,23,24)/b18-10-.
What are the key properties of (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 388.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 168893642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).