[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H17ClN4O5S — CID 25398753

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 25398753) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 25398753
• Molecular Formula: C22H17ClN4O5S
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.06
• IUPAC Name: [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc12
• InChI: InChI=1S/C22H17ClN4O5S/c1-12-16-11-19(33-21(16)26(25-12)14-6-4-3-5-7-14)22(29)32-13(2)20(28)24-18-9-8-15(27(30)31)10-17(18)23/h3-11,13H,1-2H3,(H,24,28)/t13-/m0/s1
• InChIKey: HQYRLSDLOFGMRD-ZDUSSCGKSA-N
• XLogP: 5.14
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 25398753) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc12.

What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is HQYRLSDLOFGMRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c1-12-16-11-19(33-21(16)26(25-12)14-6-4-3-5-7-14)22(29)32-13(2)20(28)24-18-9-8-15(27(30)31)10-17(18)23/h3-11,13H,1-2H3,(H,24,28)/t13-/m0/s1.

What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 484.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 25398753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).