N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 112805351) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound Name	N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
PubChem CID	112805351
Molecular Formula	C22H20ClN5O3S
Molecular Weight	469.95 g/mol
Exact Mass	469.10
IUPAC Name	N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
SMILES	O=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)Nc1ccnn1Cc1ccccc1Cl
InChI	InChI=1S/C22H20ClN5O3S/c23-16-5-2-1-4-14(16)12-28-18(7-10-24-28)25-19(29)13-27-20(30)22(26-21(27)31)9-3-6-17-15(22)8-11-32-17/h1-2,4-5,7-8,10-11H,3,6,9,12-13H2,(H,25,29)(H,26,31)
InChIKey	DKMLHWLZJKCYGD-UHFFFAOYSA-N
XLogP	3.37
TPSA	96.33 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (CID 112805351) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is O=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)Nc1ccnn1Cc1ccccc1Cl.

What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

The InChIKey is DKMLHWLZJKCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c23-16-5-2-1-4-14(16)12-28-18(7-10-24-28)25-19(29)13-27-20(30)22(26-21(27)31)9-3-6-17-15(22)8-11-32-17/h1-2,4-5,7-8,10-11H,3,6,9,12-13H2,(H,25,29)(H,26,31).

What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 469.95 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 112805351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).