(4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C21H19ClN4O2S — CID 40819845

About (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 40819845) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 40819845
• Molecular Formula: C21H19ClN4O2S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.09
• IUPAC Name: (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@]2(CCCc3sccc32)C1=O
• InChI: InChI=1S/C21H19ClN4O2S/c1-13-15(18(22)26(24-13)14-6-3-2-4-7-14)12-25-19(27)21(23-20(25)28)10-5-8-17-16(21)9-11-29-17/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,23,28)/t21-/m0/s1
• InChIKey: KEIWODUMCHZCRM-NRFANRHFSA-N
• XLogP: 4.18
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 40819845) is (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@]2(CCCc3sccc32)C1=O.

What is the InChIKey of (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is KEIWODUMCHZCRM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-15(18(22)26(24-13)14-6-3-2-4-7-14)12-25-19(27)21(23-20(25)28)10-5-8-17-16(21)9-11-29-17/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,23,28)/t21-/m0/s1.

What are the key properties of (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

(4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 426.93 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40819845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).