N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C30H25FN6O3S2 — CID 87542467

About N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87542467) has the molecular formula C30H25FN6O3S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 87542467
• Molecular Formula: C30H25FN6O3S2
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.14
• IUPAC Name: N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cc(N5CCOCC5)ncn4)sc23)c(F)c1
• InChI: InChI=1S/C30H25FN6O3S2/c31-21-15-20(35-30(41)36-28(38)14-19-4-2-1-3-5-19)6-7-24(21)40-25-8-9-32-23-16-26(42-29(23)25)22-17-27(34-18-33-22)37-10-12-39-13-11-37/h1-9,15-18H,10-14H2,(H2,35,36,38,41)
• InChIKey: JSAPZZCFHJTTJR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87542467) is N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cc(N5CCOCC5)ncn4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is JSAPZZCFHJTTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3S2/c31-21-15-20(35-30(41)36-28(38)14-19-4-2-1-3-5-19)6-7-24(21)40-25-8-9-32-23-16-26(42-29(23)25)22-17-27(34-18-33-22)37-10-12-39-13-11-37/h1-9,15-18H,10-14H2,(H2,35,36,38,41).

What are the key properties of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 600.70 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87542467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).