N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C31H29FN6O2S2 — CID 16717763

About N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 16717763) has the molecular formula C31H29FN6O2S2 and a molecular weight of 600.75 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 16717763
• Molecular Formula: C31H29FN6O2S2
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.18
• IUPAC Name: N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1
• InChI: InChI=1S/C31H29FN6O2S2/c32-23-17-22(35-31(41)36-29(39)16-21-6-2-1-3-7-21)8-9-26(23)40-27-10-11-33-24-18-28(42-30(24)27)25-19-38(20-34-25)15-14-37-12-4-5-13-37/h1-3,6-11,17-20H,4-5,12-16H2,(H2,35,36,39,41)
• InChIKey: SXAVRAASMOFQPA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	6.24
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-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 16717763) is N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is SXAVRAASMOFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2S2/c32-23-17-22(35-31(41)36-29(39)16-21-6-2-1-3-7-21)8-9-26(23)40-27-10-11-33-24-18-28(42-30(24)27)25-19-38(20-34-25)15-14-37-12-4-5-13-37/h1-3,6-11,17-20H,4-5,12-16H2,(H2,35,36,39,41).

What are the key properties of N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 600.75 g/mol, XLogP of 6.24, 9 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-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 16717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).