N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H15FN2OS — CID 6874749

IUPACN-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1F)c1csc2c1CCCC2
InChIInChI=1S/C16H15FN2OS/c17-14-7-3-1-5-11(14)9-18-19-16(20)13-10-21-15-8-4-2-6-12(13)15/h1,3,5,7,9-10H,2,4,6,8H2,(H,19,20)/b18-9+
InChIKeyMEXLFAAMHFFHKW-GIJQJNRQSA-N
MW302.37 g/mol
LogP3.53
Rot. Bonds3

About N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6874749) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6874749
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC NameN-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1F)c1csc2c1CCCC2
InChIInChI=1S/C16H15FN2OS/c17-14-7-3-1-5-11(14)9-18-19-16(20)13-10-21-15-8-4-2-6-12(13)15/h1,3,5,7,9-10H,2,4,6,8H2,(H,19,20)/b18-9+
InChIKeyMEXLFAAMHFFHKW-GIJQJNRQSA-N
XLogP3.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6874749) is N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(N/N=C/c1ccccc1F)c1csc2c1CCCC2.
What is the InChIKey of N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MEXLFAAMHFFHKW-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-14-7-3-1-5-11(14)9-18-19-16(20)13-10-21-15-8-4-2-6-12(13)15/h1,3,5,7,9-10H,2,4,6,8H2,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6874749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).