2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide

C19H26N4OS2 — CID 143199121

About 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide

2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide (PubChem CID 143199121) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide.

Molecular Properties

• Compound Name: 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide
• PubChem CID: 143199121
• Molecular Formula: C19H26N4OS2
• Molecular Weight: 390.58 g/mol
• Exact Mass: 390.15
• IUPAC Name: 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide
• SMILES: C=C(CCCCCNC(=O)CSC(=C)C)Nc1cc(-c2cccs2)[nH]n1
• InChI: InChI=1S/C19H26N4OS2/c1-14(2)26-13-19(24)20-10-6-4-5-8-15(3)21-18-12-16(22-23-18)17-9-7-11-25-17/h7,9,11-12H,1,3-6,8,10,13H2,2H3,(H,20,24)(H2,21,22,23)
• InChIKey: KHONADMPDFEGMI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide?

The IUPAC name of 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide (CID 143199121) is 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide.

What is the SMILES notation for 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide?

The canonical SMILES for 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide is C=C(CCCCCNC(=O)CSC(=C)C)Nc1cc(-c2cccs2)[nH]n1.

What is the InChIKey of 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide?

The InChIKey is KHONADMPDFEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-14(2)26-13-19(24)20-10-6-4-5-8-15(3)21-18-12-16(22-23-18)17-9-7-11-25-17/h7,9,11-12H,1,3-6,8,10,13H2,2H3,(H,20,24)(H2,21,22,23).

What are the key properties of 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide?

2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide has a molecular weight of 390.58 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-1-en-2-ylsulfanyl-N-[6-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]hept-6-enyl]acetamide is sourced from PubChem (CID 143199121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).