4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide

C21H16FN3O2S — CID 154534109

IUPAC4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1cc2ccccc2s1)c1c(N)ccc(C(=O)NCc2ccco2)c1F
InChIInChI=1S/C21H16FN3O2S/c22-19-14(21(26)25-11-13-5-3-9-27-13)7-8-15(23)18(19)20(24)17-10-12-4-1-2-6-16(12)28-17/h1-10,24H,11,23H2,(H,25,26)/b24-20+
InChIKeyOBWDPSCZNCZDKM-HIXSDJFHSA-N
MW393.44 g/mol
LogP4.56
Rot. Bonds5

About 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide

4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 154534109) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
PubChem CID154534109
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1cc2ccccc2s1)c1c(N)ccc(C(=O)NCc2ccco2)c1F
InChIInChI=1S/C21H16FN3O2S/c22-19-14(21(26)25-11-13-5-3-9-27-13)7-8-15(23)18(19)20(24)17-10-12-4-1-2-6-16(12)28-17/h1-10,24H,11,23H2,(H,25,26)/b24-20+
InChIKeyOBWDPSCZNCZDKM-HIXSDJFHSA-N
XLogP4.56
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.56
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-[[5-(furan-2-yl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 121019189
1-(1-benzothiophen-2-yl)-2-(furan-2-yl)ethanone
CID 115795749
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
2-amino-N-(furan-2-ylmethyl)-5-hydroxybenzamide
CID 107073676
N-(furan-2-ylmethyl)-8-hydroxy-2-iminochromene-3-carboxamide
CID 19574143
2-fluoro-N-(furan-2-ylmethyl)-6-hydroxybenzamide
CID 104916403
2-amino-N-(furan-2-ylmethyl)-6-methylbenzamide
CID 16782827
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
2,3,4-trifluoro-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 112992005
N-(furan-2-ylmethyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810576
5-amino-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 61290383
N-(furan-2-ylmethyl)-7-hydroxy-2-iminochromene-3-carboxamide
CID 135630907

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide (CID 154534109) is 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide is [H]/N=C(\c1cc2ccccc2s1)c1c(N)ccc(C(=O)NCc2ccco2)c1F.
What is the InChIKey of 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is OBWDPSCZNCZDKM-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-19-14(21(26)25-11-13-5-3-9-27-13)7-8-15(23)18(19)20(24)17-10-12-4-1-2-6-16(12)28-17/h1-10,24H,11,23H2,(H,25,26)/b24-20+.
What are the key properties of 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide?
4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 393.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 154534109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).