N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide

C20H19FN2O2S — CID 30664998

IUPACN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C20H19FN2O2S/c1-20(2,3)19(25)23-13-7-4-6-12(10-13)22-18(24)17-11-14-15(21)8-5-9-16(14)26-17/h4-11H,1-3H3,(H,22,24)(H,23,25)
InChIKeyOFRVJDHOIVNHCX-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.28
Rot. Bonds3

About N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide

N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 30664998) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID30664998
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C20H19FN2O2S/c1-20(2,3)19(25)23-13-7-4-6-12(10-13)22-18(24)17-11-14-15(21)8-5-9-16(14)26-17/h4-11H,1-3H3,(H,22,24)(H,23,25)
InChIKeyOFRVJDHOIVNHCX-UHFFFAOYSA-N
XLogP5.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 17396124
methyl 2-fluoro-5-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 30469108
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
4-fluoro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide
CID 31508762
4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
N-[(3-acetamidophenyl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 39573905
methyl 2-[[4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoyl]amino]acetate
CID 34073469
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
N-[1-(3-acetamidophenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43057862
N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 55902337
N-[3-(cyclopropylsulfamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 33310920
N-(2-chlorophenyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 31495952

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide (CID 30664998) is N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide is CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1.
What is the InChIKey of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is OFRVJDHOIVNHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-20(2,3)19(25)23-13-7-4-6-12(10-13)22-18(24)17-11-14-15(21)8-5-9-16(14)26-17/h4-11H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30664998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).