2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C46H41FN6O3S6 — CID 145170869

IUPAC2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCF)cc3)c2c1N.Nc1c(Sc2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12
InChIInChI=1S/C24H19N3O2S3.C22H22FN3OS3/c25-21-20-18(15-6-8-16(9-7-15)29-12-11-28)14-19(22-26-10-13-30-22)27-23(20)32-24(21)31-17-4-2-1-3-5-17;1-2-3-11-29-22-19(24)18-16(14-4-6-15(7-5-14)27-10-8-23)13-17(26-21(18)30-22)20-25-9-12-28-20/h1-10,13-14,28H,11-12,25H2;4-7,9,12-13H,2-3,8,10-11,24H2,1H3
InChIKeySOCZLTWBBTZLBN-UHFFFAOYSA-N
MW937.27 g/mol
LogP13.10
Rot. Bonds16

About 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 145170869) has the molecular formula C46H41FN6O3S6 and a molecular weight of 937.27 g/mol. Its IUPAC name is 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID145170869
Molecular FormulaC46H41FN6O3S6
Molecular Weight937.27 g/mol
Exact Mass936.15
IUPAC Name2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCF)cc3)c2c1N.Nc1c(Sc2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12
InChIInChI=1S/C24H19N3O2S3.C22H22FN3OS3/c25-21-20-18(15-6-8-16(9-7-15)29-12-11-28)14-19(22-26-10-13-30-22)27-23(20)32-24(21)31-17-4-2-1-3-5-17;1-2-3-11-29-22-19(24)18-16(14-4-6-15(7-5-14)27-10-8-23)13-17(26-21(18)30-22)20-25-9-12-28-20/h1-10,13-14,28H,11-12,25H2;4-7,9,12-13H,2-3,8,10-11,24H2,1H3
InChIKeySOCZLTWBBTZLBN-UHFFFAOYSA-N
XLogP13.10
TPSA142.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.27
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 118059010
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
CID 118059101
Methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
CID 118059102
2-Butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624245
2-(Butylsulfanylmethylsulfanyl)-5-[6-(butylsulfanylmethylsulfanyl)-5-cyano-4-[4-(2-fluoroethoxy)phenyl]-2-(1,3-thiazol-2-yl)-3-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 140311147
2-Butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 145170870
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
2-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 169134764
2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol
CID 170099511
5,10-Bis(4-octyloxyphenyl)-15,20-bis(4-pyridyl)-21-thiaporphyrin
CID 129713541
4-[4-(2-Aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059011
2-Butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 145170869) is 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCF)cc3)c2c1N.Nc1c(Sc2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12.
What is the InChIKey of 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is SOCZLTWBBTZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S3.C22H22FN3OS3/c25-21-20-18(15-6-8-16(9-7-15)29-12-11-28)14-19(22-26-10-13-30-22)27-23(20)32-24(21)31-17-4-2-1-3-5-17;1-2-3-11-29-22-19(24)18-16(14-4-6-15(7-5-14)27-10-8-23)13-17(26-21(18)30-22)20-25-9-12-28-20/h1-10,13-14,28H,11-12,25H2;4-7,9,12-13H,2-3,8,10-11,24H2,1H3.
What are the key properties of 2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-[4-[3-amino-2-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 937.27 g/mol, XLogP of 13.10, 16 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-phenylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 145170869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).