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

C17H17FN2OS — CID 23857563

IUPAC2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccc(F)cc3)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FN2OS/c1-10-2-7-14-13(8-10)15(16(19)21)17(22-14)20-9-11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,19,21)
InChIKeyDIGUGOLXEINISK-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.86
Rot. Bonds3

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

2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23857563) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23857563
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccc(F)cc3)c(C(N)=O)c2C1
InChIInChI=1S/C17H17FN2OS/c1-10-2-7-14-13(8-10)15(16(19)21)17(22-14)20-9-11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,19,21)
InChIKeyDIGUGOLXEINISK-UHFFFAOYSA-N
XLogP3.86
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23857563) is 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2sc(N=Cc3ccc(F)cc3)c(C(N)=O)c2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DIGUGOLXEINISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-10-2-7-14-13(8-10)15(16(19)21)17(22-14)20-9-11-3-5-12(18)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,19,21).
What are the key properties of 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23857563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).