2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine

C46H46N8O2S4 — CID 147571153

About 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine

2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 147571153) has the molecular formula C46H46N8O2S4 and a molecular weight of 871.20 g/mol. Its IUPAC name is 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
• PubChem CID: 147571153
• Molecular Formula: C46H46N8O2S4
• Molecular Weight: 871.20 g/mol
• Exact Mass: 870.26
• IUPAC Name: 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
• SMILES: COCCN1CCC=C(c2cc3c(Nc4ccc5sc(COCCN6CCC=C(c7cc8c(Nc9ccc%10scnc%10c9)ccnc8s7)C6C)nc5c4)ccnc3s2)[C@H]1C
• InChI: InChI=1S/C46H46N8O2S4/c1-28-32(6-4-16-53(28)18-20-55-3)42-25-35-37(13-15-48-46(35)59-42)51-31-9-11-41-39(23-31)52-44(58-41)26-56-21-19-54-17-5-7-33(29(54)2)43-24-34-36(12-14-47-45(34)60-43)50-30-8-10-40-38(22-30)49-27-57-40/h6-15,22-25,27-29H,4-5,16-21,26H2,1-3H3,(H,47,50)(H,48,51)/t28-,29?/m1/s1
• InChIKey: FUNRQHCOTUYADO-FICMROCWSA-N
• XLogP: 11.43
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.20
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?

The IUPAC name of 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (CID 147571153) is 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

What is the SMILES notation for 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?

The canonical SMILES for 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is COCCN1CCC=C(c2cc3c(Nc4ccc5sc(COCCN6CCC=C(c7cc8c(Nc9ccc%10scnc%10c9)ccnc8s7)C6C)nc5c4)ccnc3s2)[C@H]1C.

What is the InChIKey of 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?

The InChIKey is FUNRQHCOTUYADO-FICMROCWSA-N. The full InChI is InChI=1S/C46H46N8O2S4/c1-28-32(6-4-16-53(28)18-20-55-3)42-25-35-37(13-15-48-46(35)59-42)51-31-9-11-41-39(23-31)52-44(58-41)26-56-21-19-54-17-5-7-33(29(54)2)43-24-34-36(12-14-47-45(34)60-43)50-30-8-10-40-38(22-30)49-27-57-40/h6-15,22-25,27-29H,4-5,16-21,26H2,1-3H3,(H,47,50)(H,48,51)/t28-,29?/m1/s1.

What are the key properties of 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?

2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 871.20 g/mol, XLogP of 11.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethoxymethyl]-N-[2-[(6R)-1-(2-methoxyethyl)-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 147571153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).