N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C27H23FN4O4S2 — CID 11599241

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

N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11599241) has the molecular formula C27H23FN4O4S2 and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 11599241
• Molecular Formula: C27H23FN4O4S2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1
• InChI: InChI=1S/C27H23FN4O4S2/c28-19-15-18(30-27(37)31-24(33)14-17-4-2-1-3-5-17)6-7-21(19)36-22-8-9-29-20-16-23(38-25(20)22)26(34)32-10-12-35-13-11-32/h1-9,15-16H,10-14H2,(H2,30,31,33,37)
• InChIKey: OWCRGMTXRLQPSC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11599241) is N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1.

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

The InChIKey is OWCRGMTXRLQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S2/c28-19-15-18(30-27(37)31-24(33)14-17-4-2-1-3-5-17)6-7-21(19)36-22-8-9-29-20-16-23(38-25(20)22)26(34)32-10-12-35-13-11-32/h1-9,15-16H,10-14H2,(H2,30,31,33,37).

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

N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 550.64 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).