N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C14H15FN2O2S — CID 47367142

IUPACN-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCC(N)=O)sc2ccc(F)cc12
InChIInChI=1S/C14H15FN2O2S/c1-8-10-7-9(15)4-5-11(10)20-13(8)14(19)17-6-2-3-12(16)18/h4-5,7H,2-3,6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyOSMIPKLFTKLSFV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.34
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 47367142) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID47367142
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC NameN-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCC(N)=O)sc2ccc(F)cc12
InChIInChI=1S/C14H15FN2O2S/c1-8-10-7-9(15)4-5-11(10)20-13(8)14(19)17-6-2-3-12(16)18/h4-5,7H,2-3,6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyOSMIPKLFTKLSFV-UHFFFAOYSA-N
XLogP2.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 47367142) is N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCCCC(N)=O)sc2ccc(F)cc12.
What is the InChIKey of N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is OSMIPKLFTKLSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8-10-7-9(15)4-5-11(10)20-13(8)14(19)17-6-2-3-12(16)18/h4-5,7H,2-3,6H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47367142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).