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

C22H22FN3OS3 — CID 145170870

IUPAC2-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
InChIInChI=1S/C22H22FN3OS3/c1-2-3-11-29-22-19(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/h4-7,9,12-13H,2-3,8,10-11,24H2,1H3
InChIKeyXSBCFRWKHSFFTP-UHFFFAOYSA-N
MW459.64 g/mol
LogP6.91
Rot. Bonds9

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

2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 145170870) has the molecular formula C22H22FN3OS3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID145170870
Molecular FormulaC22H22FN3OS3
Molecular Weight459.64 g/mol
Exact Mass459.09
IUPAC Name2-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
InChIInChI=1S/C22H22FN3OS3/c1-2-3-11-29-22-19(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/h4-7,9,12-13H,2-3,8,10-11,24H2,1H3
InChIKeyXSBCFRWKHSFFTP-UHFFFAOYSA-N
XLogP6.91
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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

3-Amino-4-(4-methoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carbonitrile
CID 1005240
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 118059010
2-(2,3-Dihydro-1-benzofuran-7-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 155534223
2-[2-[2-(Oxan-4-yl)ethoxy]phenyl]-[1,3]thiazolo[5,4-c]pyridine
CID 155516497
2-(2-Ethoxyphenyl)-[1,3]thiazolo[5,4-c]pyridine
CID 155537416
2-(2-Methoxyphenyl)-[1,3]thiazolo[5,4-c]pyridine
CID 155548255
N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146291266
N-[[2-(4-phenoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146291296
N-[[5-(4-phenoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293588
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293652
[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate
CID 118059007
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
CID 118059101

Frequently Asked Questions

What is the IUPAC name of 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-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 145170870) is 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-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 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.
What is the InChIKey of 2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is XSBCFRWKHSFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS3/c1-2-3-11-29-22-19(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/h4-7,9,12-13H,2-3,8,10-11,24H2,1H3.
What are the key properties of 2-butylsulfanyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
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 459.64 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 145170870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).