N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide

C34H33FN4O2S2 — CID 11563468

About N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide

N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide (PubChem CID 11563468) has the molecular formula C34H33FN4O2S2 and a molecular weight of 612.80 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide
• PubChem CID: 11563468
• Molecular Formula: C34H33FN4O2S2
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.20
• IUPAC Name: N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide
• SMILES: CC(c1nc2ccsc2c(=S)n1-c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H33FN4O2S2/c1-24(33-36-30-15-22-43-32(30)34(42)39(33)29-13-11-28(35)12-14-29)38(17-16-37-18-20-41-21-19-37)31(40)23-25-7-9-27(10-8-25)26-5-3-2-4-6-26/h2-15,22,24H,16-21,23H2,1H3
• InChIKey: UTFZDVUWLBZLCE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 50.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide (CID 11563468) is N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide is CC(c1nc2ccsc2c(=S)n1-c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide?

The InChIKey is UTFZDVUWLBZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O2S2/c1-24(33-36-30-15-22-43-32(30)34(42)39(33)29-13-11-28(35)12-14-29)38(17-16-37-18-20-41-21-19-37)31(40)23-25-7-9-27(10-8-25)26-5-3-2-4-6-26/h2-15,22,24H,16-21,23H2,1H3.

What are the key properties of N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide?

N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide has a molecular weight of 612.80 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-fluorophenyl)-4-sulfanylidenethieno[3,2-d]pyrimidin-2-yl]ethyl]-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 11563468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).