N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H20N2O4S — CID 135401355

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O
InChIInChI=1S/C18H20N2O4S/c1-23-14-7-11(8-15(24-2)17(14)21)9-19-20-18(22)13-10-25-16-6-4-3-5-12(13)16/h7-10,21H,3-6H2,1-2H3,(H,20,22)/b19-9+
InChIKeyOYUIYTLGVHZXLY-DJKKODMXSA-N
MW360.44 g/mol
LogP3.11
Rot. Bonds5

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135401355) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135401355
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O
InChIInChI=1S/C18H20N2O4S/c1-23-14-7-11(8-15(24-2)17(14)21)9-19-20-18(22)13-10-25-16-6-4-3-5-12(13)16/h7-10,21H,3-6H2,1-2H3,(H,20,22)/b19-9+
InChIKeyOYUIYTLGVHZXLY-DJKKODMXSA-N
XLogP3.11
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135401355) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OYUIYTLGVHZXLY-DJKKODMXSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-23-14-7-11(8-15(24-2)17(14)21)9-19-20-18(22)13-10-25-16-6-4-3-5-12(13)16/h7-10,21H,3-6H2,1-2H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135401355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).