1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

C46H42N8O4S4 — CID 148995465

About 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (PubChem CID 148995465) has the molecular formula C46H42N8O4S4 and a molecular weight of 899.16 g/mol. Its IUPAC name is 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• PubChem CID: 148995465
• Molecular Formula: C46H42N8O4S4
• Molecular Weight: 899.16 g/mol
• Exact Mass: 898.22
• IUPAC Name: 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC=C(c2cc3c(Nc4ccc5sc(COCC(=O)N6CCC=C(c7cc8c(Nc9ccc%10scnc%10c9)ccnc8s7)C6C)nc5c4)ccnc3s2)[C@H]1C
• InChI: InChI=1S/C46H42N8O4S4/c1-26-30(6-4-16-53(26)43(55)23-57-3)40-21-33-35(13-15-48-46(33)61-40)51-29-9-11-39-37(19-29)52-42(60-39)22-58-24-44(56)54-17-5-7-31(27(54)2)41-20-32-34(12-14-47-45(32)62-41)50-28-8-10-38-36(18-28)49-25-59-38/h6-15,18-21,25-27H,4-5,16-17,22-24H2,1-3H3,(H,47,50)(H,48,51)/t26-,27?/m1/s1
• InChIKey: PYMYFRKDUYLCBC-AVJYQCBHSA-N
• XLogP: 10.48
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.16
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (CID 148995465) is 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC=C(c2cc3c(Nc4ccc5sc(COCC(=O)N6CCC=C(c7cc8c(Nc9ccc%10scnc%10c9)ccnc8s7)C6C)nc5c4)ccnc3s2)[C@H]1C.

What is the InChIKey of 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The InChIKey is PYMYFRKDUYLCBC-AVJYQCBHSA-N. The full InChI is InChI=1S/C46H42N8O4S4/c1-26-30(6-4-16-53(26)43(55)23-57-3)40-21-33-35(13-15-48-46(33)61-40)51-29-9-11-39-37(19-29)52-42(60-39)22-58-24-44(56)54-17-5-7-31(27(54)2)41-20-32-34(12-14-47-45(32)62-41)50-28-8-10-38-36(18-28)49-25-59-38/h6-15,18-21,25-27H,4-5,16-17,22-24H2,1-3H3,(H,47,50)(H,48,51)/t26-,27?/m1/s1.

What are the key properties of 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone has a molecular weight of 899.16 g/mol, XLogP of 10.48, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-5-[4-[[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]-2-oxoethoxy]methyl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 148995465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).