N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C32H29FN6O4S2 — CID 87541664

About N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87541664) has the molecular formula C32H29FN6O4S2 and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 87541664
• Molecular Formula: C32H29FN6O4S2
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.17
• IUPAC Name: N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cnc(OCCN5CCOCC5)nc4)sc23)c(F)c1
• InChI: InChI=1S/C32H29FN6O4S2/c33-24-17-23(37-32(44)38-29(40)16-21-4-2-1-3-5-21)6-7-26(24)43-27-8-9-34-25-18-28(45-30(25)27)22-19-35-31(36-20-22)42-15-12-39-10-13-41-14-11-39/h1-9,17-20H,10-16H2,(H2,37,38,40,44)
• InChIKey: VXDBLMHICFUUSU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.73 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	644.75
LogP ≤ 5	5.45
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-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87541664) is N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cnc(OCCN5CCOCC5)nc4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is VXDBLMHICFUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4S2/c33-24-17-23(37-32(44)38-29(40)16-21-4-2-1-3-5-21)6-7-26(24)43-27-8-9-34-25-18-28(45-30(25)27)22-19-35-31(36-20-22)42-15-12-39-10-13-41-14-11-39/h1-9,17-20H,10-16H2,(H2,37,38,40,44).

What are the key properties of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 644.75 g/mol, XLogP of 5.45, 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-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87541664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).