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

C16H15FN2OS — CID 6873339

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2
InChIInChI=1S/C16H15FN2OS/c17-12-5-3-4-11(8-12)9-18-19-16(20)14-10-21-15-7-2-1-6-13(14)15/h3-5,8-10H,1-2,6-7H2,(H,19,20)/b18-9+
InChIKeyFXGPZKOMGUCXQE-GIJQJNRQSA-N
MW302.37 g/mol
LogP3.53
Rot. Bonds3

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

N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6873339) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6873339
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2
InChIInChI=1S/C16H15FN2OS/c17-12-5-3-4-11(8-12)9-18-19-16(20)14-10-21-15-7-2-1-6-13(14)15/h3-5,8-10H,1-2,6-7H2,(H,19,20)/b18-9+
InChIKeyFXGPZKOMGUCXQE-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)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6873339) is N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2.
What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FXGPZKOMGUCXQE-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-12-5-3-4-11(8-12)9-18-19-16(20)14-10-21-15-7-2-1-6-13(14)15/h3-5,8-10H,1-2,6-7H2,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(3-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)-(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6873339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).