2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol

C46H39FN6O5S6 — CID 145170909

IUPAC2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nc(-c4cccc(S(=O)c5sc6nc(-c7nccs7)cc(-c7ccc(OCCO)cc7)c6c5N)c4)cs3)cc(-c3ccc(OCCF)cc3)c2c1N
InChIInChI=1S/C46H39FN6O5S6/c1-2-3-21-63(55)45-39(48)37-33(27-7-11-29(12-8-27)57-18-15-47)24-35(52-43(37)61-45)42-53-36(25-60-42)28-5-4-6-31(22-28)64(56)46-40(49)38-32(26-9-13-30(14-10-26)58-19-17-54)23-34(51-44(38)62-46)41-50-16-20-59-41/h4-14,16,20,22-25,54H,2-3,15,17-19,21,48-49H2,1H3
InChIKeyYAUZWVUGRHMXIO-UHFFFAOYSA-N
MW967.25 g/mol
LogP11.11
Rot. Bonds17

About 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol

2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol (PubChem CID 145170909) has the molecular formula C46H39FN6O5S6 and a molecular weight of 967.25 g/mol. Its IUPAC name is 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
PubChem CID145170909
Molecular FormulaC46H39FN6O5S6
Molecular Weight967.25 g/mol
Exact Mass966.13
IUPAC Name2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nc(-c4cccc(S(=O)c5sc6nc(-c7nccs7)cc(-c7ccc(OCCO)cc7)c6c5N)c4)cs3)cc(-c3ccc(OCCF)cc3)c2c1N
InChIInChI=1S/C46H39FN6O5S6/c1-2-3-21-63(55)45-39(48)37-33(27-7-11-29(12-8-27)57-18-15-47)24-35(52-43(37)61-45)42-53-36(25-60-42)28-5-4-6-31(22-28)64(56)46-40(49)38-32(26-9-13-30(14-10-26)58-19-17-54)23-34(51-44(38)62-46)41-50-16-20-59-41/h4-14,16,20,22-25,54H,2-3,15,17-19,21,48-49H2,1H3
InChIKeyYAUZWVUGRHMXIO-UHFFFAOYSA-N
XLogP11.11
TPSA176.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.25
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol (CID 145170909) is 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol is CCCCS(=O)c1sc2nc(-c3nc(-c4cccc(S(=O)c5sc6nc(-c7nccs7)cc(-c7ccc(OCCO)cc7)c6c5N)c4)cs3)cc(-c3ccc(OCCF)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The InChIKey is YAUZWVUGRHMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39FN6O5S6/c1-2-3-21-63(55)45-39(48)37-33(27-7-11-29(12-8-27)57-18-15-47)24-35(52-43(37)61-45)42-53-36(25-60-42)28-5-4-6-31(22-28)64(56)46-40(49)38-32(26-9-13-30(14-10-26)58-19-17-54)23-34(51-44(38)62-46)41-50-16-20-59-41/h4-14,16,20,22-25,54H,2-3,15,17-19,21,48-49H2,1H3.
What are the key properties of 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol has a molecular weight of 967.25 g/mol, XLogP of 11.11, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-[3-[2-[3-amino-2-butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]phenyl]sulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol is sourced from PubChem (CID 145170909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).