(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium

C29H33ClN7O2S+ — CID 91606286

About (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium

(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium (PubChem CID 91606286) has the molecular formula C29H33ClN7O2S+ and a molecular weight of 579.15 g/mol. Its IUPAC name is (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium.

Molecular Properties

• Compound Name: (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium
• PubChem CID: 91606286
• Molecular Formula: C29H33ClN7O2S+
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.21
• IUPAC Name: (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium
• SMILES: CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)N[N+](C)(c5ccc(Cl)cc5)C5CCC5)cc34)cc2)CC1
• InChI: InChI=1S/C29H32ClN7O2S/c1-35-14-16-36(17-15-35)21-10-6-19(7-11-21)27(38)31-26-24-18-25(40-29(24)33-32-26)28(39)34-37(2,22-4-3-5-22)23-12-8-20(30)9-13-23/h6-13,18,22H,3-5,14-17H2,1-2H3,(H2-,31,32,33,34,38,39)/p+1
• InChIKey: SBMBCKUSZVXPGT-UHFFFAOYSA-O
• XLogP: 5.12
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium?

The IUPAC name of (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium (CID 91606286) is (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium.

What is the SMILES notation for (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium?

The canonical SMILES for (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)N[N+](C)(c5ccc(Cl)cc5)C5CCC5)cc34)cc2)CC1.

What is the InChIKey of (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium?

The InChIKey is SBMBCKUSZVXPGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32ClN7O2S/c1-35-14-16-36(17-15-35)21-10-6-19(7-11-21)27(38)31-26-24-18-25(40-29(24)33-32-26)28(39)34-37(2,22-4-3-5-22)23-12-8-20(30)9-13-23/h6-13,18,22H,3-5,14-17H2,1-2H3,(H2-,31,32,33,34,38,39)/p+1.

What are the key properties of (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium?

(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium has a molecular weight of 579.15 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium is sourced from PubChem (CID 91606286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).