7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine

C24H29FN4OS — CID 142859933

About 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine

7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 142859933) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

• Compound Name: 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine
• PubChem CID: 142859933
• Molecular Formula: C24H29FN4OS
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.20
• IUPAC Name: 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine
• SMILES: C/C=C\C=C/c1sc2c(c1C)C(N1CCN[C@@H](CCOC)C1)=Nc1cc(F)ccc1N2
• InChI: InChI=1S/C24H29FN4OS/c1-4-5-6-7-21-16(2)22-23(29-12-11-26-18(15-29)10-13-30-3)27-20-14-17(25)8-9-19(20)28-24(22)31-21/h4-9,14,18,26,28H,10-13,15H2,1-3H3/b5-4-,7-6-/t18-/m0/s1
• InChIKey: QDEKNLUAPJATNY-DDPBZYBUSA-N
• XLogP: 5.23
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine?

The IUPAC name of 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 142859933) is 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine.

What is the SMILES notation for 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine?

The canonical SMILES for 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine is C/C=C\C=C/c1sc2c(c1C)C(N1CCN[C@@H](CCOC)C1)=Nc1cc(F)ccc1N2.

What is the InChIKey of 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine?

The InChIKey is QDEKNLUAPJATNY-DDPBZYBUSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-4-5-6-7-21-16(2)22-23(29-12-11-26-18(15-29)10-13-30-3)27-20-14-17(25)8-9-19(20)28-24(22)31-21/h4-9,14,18,26,28H,10-13,15H2,1-3H3/b5-4-,7-6-/t18-/m0/s1.

What are the key properties of 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine?

7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 440.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 142859933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).