N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide

C25H24FN3O2S — CID 68799194

IUPACN-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNCCc2ccc3cc(C(=O)Nc4cc(F)ccc4N)sc3c2)cc1
InChIInChI=1S/C25H24FN3O2S/c1-31-20-7-3-17(4-8-20)15-28-11-10-16-2-5-18-13-24(32-23(18)12-16)25(30)29-22-14-19(26)6-9-21(22)27/h2-9,12-14,28H,10-11,15,27H2,1H3,(H,29,30)
InChIKeyFPUNQMYOOYCTOF-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.22
Rot. Bonds8

About N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide

N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 68799194) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID68799194
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNCCc2ccc3cc(C(=O)Nc4cc(F)ccc4N)sc3c2)cc1
InChIInChI=1S/C25H24FN3O2S/c1-31-20-7-3-17(4-8-20)15-28-11-10-16-2-5-18-13-24(32-23(18)12-16)25(30)29-22-14-19(26)6-9-21(22)27/h2-9,12-14,28H,10-11,15,27H2,1H3,(H,29,30)
InChIKeyFPUNQMYOOYCTOF-UHFFFAOYSA-N
XLogP5.22
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
N-(2-amino-4-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81115919
N-hydroxy-6-[2-(2-methylpropylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 87770140
N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 68697079
N-(2-amino-5-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 55169355
N-(2-amino-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63257703
N-(2-amino-5-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 63258266
N-[2-(4-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022421
6-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 39965104
N'-(2-amino-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 108508266
N-(2-amino-5-fluorophenyl)-4-(3-naphthalen-2-yl-3-oxopropyl)benzamide
CID 161179981
N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 115967848

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide (CID 68799194) is N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide is COc1ccc(CNCCc2ccc3cc(C(=O)Nc4cc(F)ccc4N)sc3c2)cc1.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FPUNQMYOOYCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-31-20-7-3-17(4-8-20)15-28-11-10-16-2-5-18-13-24(32-23(18)12-16)25(30)29-22-14-19(26)6-9-21(22)27/h2-9,12-14,28H,10-11,15,27H2,1H3,(H,29,30).
What are the key properties of N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide?
N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68799194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).