N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C24H22ClFN4O2S — CID 95248007

About N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 95248007) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 95248007
• Molecular Formula: C24H22ClFN4O2S
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3sc4cccc(F)c4c3C)cc2Cl)n1
• InChI: InChI=1S/C24H22ClFN4O2S/c1-12-10-13(2)30(29-12)15(4)23(31)28-19-9-8-16(11-17(19)25)27-24(32)22-14(3)21-18(26)6-5-7-20(21)33-22/h5-11,15H,1-4H3,(H,27,32)(H,28,31)/t15-/m0/s1
• InChIKey: BYLBRTHBHSUMKJ-HNNXBMFYSA-N
• XLogP: 6.27
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 95248007) is N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)c3sc4cccc(F)c4c3C)cc2Cl)n1.

What is the InChIKey of N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is BYLBRTHBHSUMKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c1-12-10-13(2)30(29-12)15(4)23(31)28-19-9-8-16(11-17(19)25)27-24(32)22-14(3)21-18(26)6-5-7-20(21)33-22/h5-11,15H,1-4H3,(H,27,32)(H,28,31)/t15-/m0/s1.

What are the key properties of N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?

N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95248007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).