N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C31H31FN6O2S2 — CID 143455200

About N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 143455200) has the molecular formula C31H31FN6O2S2 and a molecular weight of 602.76 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 143455200
• Molecular Formula: C31H31FN6O2S2
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.19
• IUPAC Name: N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C4=CN(CCN5CCCC5)CN4)sc23)c(F)c1
• InChI: InChI=1S/C31H31FN6O2S2/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/h1-3,6-11,17-19,34H,4-5,12-16,20H2,(H2,35,36,39,41)
• InChIKey: IOVAIIHLKRJFLM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
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-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 143455200) is N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C4=CN(CCN5CCCC5)CN4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is IOVAIIHLKRJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2S2/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/h1-3,6-11,17-19,34H,4-5,12-16,20H2,(H2,35,36,39,41).

What are the key properties of N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 602.76 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 143455200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).