4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide

C21H21FN2O2S — CID 55764838

IUPAC4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C21H21FN2O2S/c1-11(2)20(25)23-14-9-8-12(3)16(10-14)24-21(26)19-13(4)18-15(22)6-5-7-17(18)27-19/h5-11H,1-4H3,(H,23,25)(H,24,26)
InChIKeyCKDKGPJAZUVQEP-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.50
Rot. Bonds4

About 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55764838) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55764838
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C21H21FN2O2S/c1-11(2)20(25)23-14-9-8-12(3)16(10-14)24-21(26)19-13(4)18-15(22)6-5-7-17(18)27-19/h5-11H,1-4H3,(H,23,25)(H,24,26)
InChIKeyCKDKGPJAZUVQEP-UHFFFAOYSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-N-(3-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 78821511
4-fluoro-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 28545025
N-(2-chlorophenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8776857
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 18230489
2-cyclopropyl-4,5-dimethyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46475614
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982
4-fluoro-N-(4-fluoro-2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 33070425
3-chloro-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]benzamide
CID 46485899
4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55567162
4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 60592753
N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 95248007

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide (CID 55764838) is 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CKDKGPJAZUVQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-11(2)20(25)23-14-9-8-12(3)16(10-14)24-21(26)19-13(4)18-15(22)6-5-7-17(18)27-19/h5-11H,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).