(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C16H20N4O2S — CID 9322779

About (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 9322779) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

• Compound Name: (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
• PubChem CID: 9322779
• Molecular Formula: C16H20N4O2S
• Molecular Weight: 332.43 g/mol
• Exact Mass: 332.13
• IUPAC Name: (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
• SMILES: Cc1nn(CN2CCc3sccc3[C@@H]2C2CC2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C16H20N4O2S/c1-10-15(20(21)22)11(2)19(17-10)9-18-7-5-14-13(6-8-23-14)16(18)12-3-4-12/h6,8,12,16H,3-5,7,9H2,1-2H3/t16-/m0/s1
• InChIKey: OGCHRWDWCSYIBE-INIZCTEOSA-N
• XLogP: 3.44
• TPSA: 64.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The IUPAC name of (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 9322779) is (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

What is the SMILES notation for (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The canonical SMILES for (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is Cc1nn(CN2CCc3sccc3[C@@H]2C2CC2)c(C)c1[N+](=O)[O-].

What is the InChIKey of (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The InChIKey is OGCHRWDWCSYIBE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-15(20(21)22)11(2)19(17-10)9-18-7-5-14-13(6-8-23-14)16(18)12-3-4-12/h6,8,12,16H,3-5,7,9H2,1-2H3/t16-/m0/s1.

What are the key properties of (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 332.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 9322779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).