5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide

C21H19N3O3S — CID 168893623

IUPAC5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide
SMILESCC12CC=CC=C1C(=O)/C(=C/c1ccc(-c3ccc(O)c(/C(N)=N/N)c3)o1)S2
InChIInChI=1S/C21H19N3O3S/c1-21-9-3-2-4-15(21)19(26)18(28-21)11-13-6-8-17(27-13)12-5-7-16(25)14(10-12)20(22)24-23/h2-8,10-11,25H,9,23H2,1H3,(H2,22,24)/b18-11-
InChIKeyKCXQONXNZZLFCS-WQRHYEAKSA-N
MW393.47 g/mol
LogP3.53
Rot. Bonds3

About 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide

5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide (PubChem CID 168893623) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide
PubChem CID168893623
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide
SMILESCC12CC=CC=C1C(=O)/C(=C/c1ccc(-c3ccc(O)c(/C(N)=N/N)c3)o1)S2
InChIInChI=1S/C21H19N3O3S/c1-21-9-3-2-4-15(21)19(26)18(28-21)11-13-6-8-17(27-13)12-5-7-16(25)14(10-12)20(22)24-23/h2-8,10-11,25H,9,23H2,1H3,(H2,22,24)/b18-11-
InChIKeyKCXQONXNZZLFCS-WQRHYEAKSA-N
XLogP3.53
TPSA114.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide?
The IUPAC name of 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide (CID 168893623) is 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide is CC12CC=CC=C1C(=O)/C(=C/c1ccc(-c3ccc(O)c(/C(N)=N/N)c3)o1)S2.
What is the InChIKey of 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide?
The InChIKey is KCXQONXNZZLFCS-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-21-9-3-2-4-15(21)19(26)18(28-21)11-13-6-8-17(27-13)12-5-7-16(25)14(10-12)20(22)24-23/h2-8,10-11,25H,9,23H2,1H3,(H2,22,24)/b18-11-.
What are the key properties of 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide?
5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide has a molecular weight of 393.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-(7a-methyl-3-oxo-7H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-amino-2-hydroxybenzenecarboximidamide is sourced from PubChem (CID 168893623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).