N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide

C21H16FN3OS2 — CID 142179012

IUPACN-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\c1cc2ccccc2s1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N
InChIInChI=1S/C21H16FN3OS2/c22-15-11-16(23)14(10-17(15)25-20(26)9-13-5-3-7-27-13)21(24)19-8-12-4-1-2-6-18(12)28-19/h1-8,10-11,24H,9,23H2,(H,25,26)/b24-21-
InChIKeyNQGKJAAQLFEKIB-FLFQWRMESA-N
MW409.51 g/mol
LogP5.28
Rot. Bonds5

About N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide

N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide (PubChem CID 142179012) has the molecular formula C21H16FN3OS2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide
PubChem CID142179012
Molecular FormulaC21H16FN3OS2
Molecular Weight409.51 g/mol
Exact Mass409.07
IUPAC NameN-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\c1cc2ccccc2s1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N
InChIInChI=1S/C21H16FN3OS2/c22-15-11-16(23)14(10-17(15)25-20(26)9-13-5-3-7-27-13)21(24)19-8-12-4-1-2-6-18(12)28-19/h1-8,10-11,24H,9,23H2,(H,25,26)/b24-21-
InChIKeyNQGKJAAQLFEKIB-FLFQWRMESA-N
XLogP5.28
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 89362712
N-[5-amino-6-(3-fluorobenzenecarboximidoyl)-2-pyridinyl]-2-thiophen-2-ylacetamide;molecular hydrogen
CID 142835765
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 9117027
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetamide
CID 16783810
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
N-(3-fluorophenyl)-2-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 38269111
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide (CID 142179012) is N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide is [H]/N=C(\c1cc2ccccc2s1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N.
What is the InChIKey of N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide?
The InChIKey is NQGKJAAQLFEKIB-FLFQWRMESA-N. The full InChI is InChI=1S/C21H16FN3OS2/c22-15-11-16(23)14(10-17(15)25-20(26)9-13-5-3-7-27-13)21(24)19-8-12-4-1-2-6-18(12)28-19/h1-8,10-11,24H,9,23H2,(H,25,26)/b24-21-.
What are the key properties of N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide?
N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide has a molecular weight of 409.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 142179012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).