N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide

C49H53N9O5S6 — CID 145170893

About N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide

N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide (PubChem CID 145170893) has the molecular formula C49H53N9O5S6 and a molecular weight of 1040.42 g/mol. Its IUPAC name is N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide
• PubChem CID: 145170893
• Molecular Formula: C49H53N9O5S6
• Molecular Weight: 1040.42 g/mol
• Exact Mass: 1039.25
• IUPAC Name: N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)COCc4csc(-c5cc(-c6ccc(CNC(=O)CN(C)C)cc6)c6c(N)c(S(=O)CCCC)sc6n5)n4)cc3)c2c1N
• InChI: InChI=1S/C49H53N9O5S6/c1-5-7-19-68(61)48-42(50)40-34(21-36(56-46(40)66-48)44-52-17-18-64-44)31-15-11-30(12-16-31)24-54-39(60)27-63-26-33-28-65-45(55-33)37-22-35(32-13-9-29(10-14-32)23-53-38(59)25-58(3)4)41-43(51)49(67-47(41)57-37)69(62)20-8-6-2/h9-18,21-22,28H,5-8,19-20,23-27,50-51H2,1-4H3,(H,53,59)(H,54,60)
• InChIKey: LKFQWPWWRHDCGQ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 208.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.42
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide (CID 145170893) is N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)COCc4csc(-c5cc(-c6ccc(CNC(=O)CN(C)C)cc6)c6c(N)c(S(=O)CCCC)sc6n5)n4)cc3)c2c1N.

What is the InChIKey of N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?

The InChIKey is LKFQWPWWRHDCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N9O5S6/c1-5-7-19-68(61)48-42(50)40-34(21-36(56-46(40)66-48)44-52-17-18-64-44)31-15-11-30(12-16-31)24-54-39(60)27-63-26-33-28-65-45(55-33)37-22-35(32-13-9-29(10-14-32)23-53-38(59)25-58(3)4)41-43(51)49(67-47(41)57-37)69(62)20-8-6-2/h9-18,21-22,28H,5-8,19-20,23-27,50-51H2,1-4H3,(H,53,59)(H,54,60).

What are the key properties of N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?

N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide has a molecular weight of 1040.42 g/mol, XLogP of 9.48, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-amino-6-[4-[[2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methylamino]-2-oxoethoxy]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 145170893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).