N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C34H31FN4O4S2 — CID 86604178

About N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 86604178) has the molecular formula C34H31FN4O4S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 86604178
• Molecular Formula: C34H31FN4O4S2
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.18
• IUPAC Name: N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccc(OCCN5CCOCC5)c4)sc23)c(F)c1
• InChI: InChI=1S/C34H31FN4O4S2/c35-27-21-25(37-34(44)38-32(40)19-23-5-2-1-3-6-23)9-10-29(27)43-30-11-12-36-28-22-31(45-33(28)30)24-7-4-8-26(20-24)42-18-15-39-13-16-41-17-14-39/h1-12,20-22H,13-19H2,(H2,37,38,40,44)
• InChIKey: PPIUIPMUUZXQQE-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 86604178) is N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccc(OCCN5CCOCC5)c4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is PPIUIPMUUZXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4S2/c35-27-21-25(37-34(44)38-32(40)19-23-5-2-1-3-6-23)9-10-29(27)43-30-11-12-36-28-22-31(45-33(28)30)24-7-4-8-26(20-24)42-18-15-39-13-16-41-17-14-39/h1-12,20-22H,13-19H2,(H2,37,38,40,44).

What are the key properties of N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 642.78 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 86604178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).