3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C33H34N6O2S2 — CID 3134145

About 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3134145) has the molecular formula C33H34N6O2S2 and a molecular weight of 610.81 g/mol. Its IUPAC name is 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 3134145
• Molecular Formula: C33H34N6O2S2
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.22
• IUPAC Name: 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)NCCCCCCCNC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc12
• InChI: InChI=1S/C33H34N6O2S2/c1-22-26-20-28(42-32(26)38(36-22)24-14-8-6-9-15-24)30(40)34-18-12-4-3-5-13-19-35-31(41)29-21-27-23(2)37-39(33(27)43-29)25-16-10-7-11-17-25/h6-11,14-17,20-21H,3-5,12-13,18-19H2,1-2H3,(H,34,40)(H,35,41)
• InChIKey: FPINOJQPQJYBFI-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 3134145) is 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)NCCCCCCCNC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc12.

What is the InChIKey of 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is FPINOJQPQJYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2S2/c1-22-26-20-28(42-32(26)38(36-22)24-14-8-6-9-15-24)30(40)34-18-12-4-3-5-13-19-35-31(41)29-21-27-23(2)37-39(33(27)43-29)25-16-10-7-11-17-25/h6-11,14-17,20-21H,3-5,12-13,18-19H2,1-2H3,(H,34,40)(H,35,41).

What are the key properties of 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 610.81 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3134145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).