N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide

C13H14FN3O2S — CID 81104472

IUPACN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2ccc(F)cc2s1)/C(N)=N/O
InChIInChI=1S/C13H14FN3O2S/c1-7(12(15)17-19)6-16-13(18)11-4-8-2-3-9(14)5-10(8)20-11/h2-5,7,19H,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyCARGMGOSBFXBLY-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.15
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 81104472) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID81104472
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2ccc(F)cc2s1)/C(N)=N/O
InChIInChI=1S/C13H14FN3O2S/c1-7(12(15)17-19)6-16-13(18)11-4-8-2-3-9(14)5-10(8)20-11/h2-5,7,19H,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyCARGMGOSBFXBLY-UHFFFAOYSA-N
XLogP2.15
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
6-fluoro-N-(2-hydroxy-3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 81104803
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 76952994
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 106157587
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 81104472) is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide is CC(CNC(=O)c1cc2ccc(F)cc2s1)/C(N)=N/O.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is CARGMGOSBFXBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7(12(15)17-19)6-16-13(18)11-4-8-2-3-9(14)5-10(8)20-11/h2-5,7,19H,6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).