2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C53H63N9O5S6 — CID 160606262

About 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 160606262) has the molecular formula C53H63N9O5S6 and a molecular weight of 1098.55 g/mol. Its IUPAC name is 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 160606262
• Molecular Formula: C53H63N9O5S6
• Molecular Weight: 1098.55 g/mol
• Exact Mass: 1097.33
• IUPAC Name: 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCOCC4)cc3)c2c1N
• InChI: InChI=1S/C27H33N5O2S3.C26H30N4O3S3/c1-3-4-17-37(33)27-24(28)23-21(18-22(30-26(23)36-27)25-29-9-16-35-25)19-5-7-20(8-6-19)34-15-14-32-12-10-31(2)11-13-32;1-2-3-16-36(31)26-23(27)22-20(17-21(29-25(22)35-26)24-28-8-15-34-24)18-4-6-19(7-5-18)33-14-11-30-9-12-32-13-10-30/h5-9,16,18H,3-4,10-15,17,28H2,1-2H3;4-8,15,17H,2-3,9-14,16,27H2,1H3
• InChIKey: REXGMBJRHBQKOH-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 175.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.55
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 160606262) is 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCOCC4)cc3)c2c1N.

What is the InChIKey of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is REXGMBJRHBQKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S3.C26H30N4O3S3/c1-3-4-17-37(33)27-24(28)23-21(18-22(30-26(23)36-27)25-29-9-16-35-25)19-5-7-20(8-6-19)34-15-14-32-12-10-31(2)11-13-32;1-2-3-16-36(31)26-23(27)22-20(17-21(29-25(22)35-26)24-28-8-15-34-24)18-4-6-19(7-5-18)33-14-11-30-9-12-32-13-10-30/h5-9,16,18H,3-4,10-15,17,28H2,1-2H3;4-8,15,17H,2-3,9-14,16,27H2,1H3.

What are the key properties of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 1098.55 g/mol, XLogP of 10.49, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 160606262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).