N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride

C34H33Cl2FN4O3S2 — CID 87541808

About N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride

N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride (PubChem CID 87541808) has the molecular formula C34H33Cl2FN4O3S2 and a molecular weight of 699.70 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
• PubChem CID: 87541808
• Molecular Formula: C34H33Cl2FN4O3S2
• Molecular Weight: 699.70 g/mol
• Exact Mass: 698.14
• IUPAC Name: N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCC5CCNCC5)cc4)sc23)c(F)c1
• InChI: InChI=1S/C34H31FN4O3S2.2ClH/c35-27-19-25(38-34(43)39-32(40)18-22-4-2-1-3-5-22)8-11-29(27)42-30-14-17-37-28-20-31(44-33(28)30)24-6-9-26(10-7-24)41-21-23-12-15-36-16-13-23;;/h1-11,14,17,19-20,23,36H,12-13,15-16,18,21H2,(H2,38,39,40,43);2*1H
• InChIKey: STOFDAIVCPXLFF-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.70
LogP ≤ 5	8.17
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-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride?

The IUPAC name of N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride (CID 87541808) is N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride.

What is the SMILES notation for N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride?

The canonical SMILES for N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride is Cl.Cl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCC5CCNCC5)cc4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride?

The InChIKey is STOFDAIVCPXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3S2.2ClH/c35-27-19-25(38-34(43)39-32(40)18-22-4-2-1-3-5-22)8-11-29(27)42-30-14-17-37-28-20-31(44-33(28)30)24-6-9-26(10-7-24)41-21-23-12-15-36-16-13-23;;/h1-11,14,17,19-20,23,36H,12-13,15-16,18,21H2,(H2,38,39,40,43);2*1H.

What are the key properties of N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride?

N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride has a molecular weight of 699.70 g/mol, XLogP of 8.17, 9 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-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride is sourced from PubChem (CID 87541808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).