2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid

C22H21N3O3S3 — CID 144839694

IUPAC2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)O)cc3)c2c1N
InChIInChI=1S/C22H21N3O3S3/c1-2-3-9-30-22-19(23)18-15(13-4-6-14(7-5-13)28-12-17(26)27)11-16(25-21(18)31-22)20-24-8-10-29-20/h4-8,10-11H,2-3,9,12,23H2,1H3,(H,26,27)
InChIKeyXKTHCCQDUFRCPP-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.02
Rot. Bonds9

About 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 144839694) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
PubChem CID144839694
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC Name2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)O)cc3)c2c1N
InChIInChI=1S/C22H21N3O3S3/c1-2-3-9-30-22-19(23)18-15(13-4-6-14(7-5-13)28-12-17(26)27)11-16(25-21(18)31-22)20-24-8-10-29-20/h4-8,10-11H,2-3,9,12,23H2,1H3,(H,26,27)
InChIKeyXKTHCCQDUFRCPP-UHFFFAOYSA-N
XLogP6.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
[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
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-[2-Ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 59732672
2-Butylsulfinyl-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624245
2-[2-Methyl-4-[3-(1,3-thiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]sulfanylphenoxy]acetic acid
CID 142919964
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
Methyl 2-[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]acetate
CID 25012736
2-[4-[2-(2-Propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 25012737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid (CID 144839694) is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)O)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is XKTHCCQDUFRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-2-3-9-30-22-19(23)18-15(13-4-6-14(7-5-13)28-12-17(26)27)11-16(25-21(18)31-22)20-24-8-10-29-20/h4-8,10-11H,2-3,9,12,23H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid?
2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 471.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 144839694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).