N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide

C32H31FN6O4S2 — CID 59424448

About N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide

N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 59424448) has the molecular formula C32H31FN6O4S2 and a molecular weight of 646.77 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 59424448
• Molecular Formula: C32H31FN6O4S2
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.18
• IUPAC Name: N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCOCC5)cn4)sc23)c(F)c1
• InChI: InChI=1S/C32H31FN6O4S2/c1-41-26-5-3-2-4-21(26)16-30(40)37-32(44)36-22-6-7-27(23(33)17-22)43-28-8-9-34-24-18-29(45-31(24)28)25-19-39(20-35-25)11-10-38-12-14-42-15-13-38/h2-9,17-20H,10-16H2,1H3,(H2,36,37,40,44)
• InChIKey: HIKQQWUTHKEVOF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (CID 59424448) is N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCOCC5)cn4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The InChIKey is HIKQQWUTHKEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S2/c1-41-26-5-3-2-4-21(26)16-30(40)37-32(44)36-22-6-7-27(23(33)17-22)43-28-8-9-34-24-18-29(45-31(24)28)25-19-39(20-35-25)11-10-38-12-14-42-15-13-38/h2-9,17-20H,10-16H2,1H3,(H2,36,37,40,44).

What are the key properties of N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 646.77 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 59424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).