N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H15BrN2O2S — CID 135684098

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15BrN2O2S/c17-12-5-6-13(20)11(7-12)9-18-19-16(21)15-8-10-3-1-2-4-14(10)22-15/h5-9,20H,1-4H2,(H,19,21)/b18-9+
InChIKeyFZROUCTYOVDWPP-GIJQJNRQSA-N
MW379.28 g/mol
LogP3.86
Rot. Bonds3

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135684098) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135684098
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15BrN2O2S/c17-12-5-6-13(20)11(7-12)9-18-19-16(21)15-8-10-3-1-2-4-14(10)22-15/h5-9,20H,1-4H2,(H,19,21)/b18-9+
InChIKeyFZROUCTYOVDWPP-GIJQJNRQSA-N
XLogP3.86
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135684098) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is FZROUCTYOVDWPP-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c17-12-5-6-13(20)11(7-12)9-18-19-16(21)15-8-10-3-1-2-4-14(10)22-15/h5-9,20H,1-4H2,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135684098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).