N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide

C33H33FN4O3S2 — CID 88576779

About N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 88576779) has the molecular formula C33H33FN4O3S2 and a molecular weight of 616.78 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 88576779
• Molecular Formula: C33H33FN4O3S2
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide
• SMILES: COCC(C)NCc1ccc(C2Cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3S2)cc1
• InChI: InChI=1S/C33H33FN4O3S2/c1-21(20-40-2)36-19-23-8-10-24(11-9-23)30-18-27-32(43-30)29(14-15-35-27)41-28-13-12-25(17-26(28)34)37-33(42)38-31(39)16-22-6-4-3-5-7-22/h3-15,17,21,30,36H,16,18-20H2,1-2H3,(H2,37,38,39,42)
• InChIKey: RBLPVBMETGEWQA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
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-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide (CID 88576779) is N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide is COCC(C)NCc1ccc(C2Cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3S2)cc1.

What is the InChIKey of N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is RBLPVBMETGEWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3S2/c1-21(20-40-2)36-19-23-8-10-24(11-9-23)30-18-27-32(43-30)29(14-15-35-27)41-28-13-12-25(17-26(28)34)37-33(42)38-31(39)16-22-6-4-3-5-7-22/h3-15,17,21,30,36H,16,18-20H2,1-2H3,(H2,37,38,39,42).

What are the key properties of N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 616.78 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]-2,3-dihydrothieno[3,2-b]pyridin-7-yl]oxy]phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 88576779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).