2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine

C28H40N4O2S3 — CID 144839706

IUPAC2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine
SMILESC=CN.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3.C2H5N.2C2H6/c1-2-3-11-29-22-19(23)18-16(14-4-6-15(7-5-14)27-10-9-26)13-17(25-21(18)30-22)20-24-8-12-28-20;1-2-3;2*1-2/h4-8,12-13,26H,2-3,9-11,23H2,1H3;2H,1,3H2;2*1-2H3
InChIKeySLYMTDWFNRISLI-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.07
Rot. Bonds9

About 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine (PubChem CID 144839706) has the molecular formula C28H40N4O2S3 and a molecular weight of 560.86 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]ethanol;ethane;ethenamine.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine
PubChem CID144839706
Molecular FormulaC28H40N4O2S3
Molecular Weight560.86 g/mol
Exact Mass560.23
IUPAC Name2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine
SMILESC=CN.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3.C2H5N.2C2H6/c1-2-3-11-29-22-19(23)18-16(14-4-6-15(7-5-14)27-10-9-26)13-17(25-21(18)30-22)20-24-8-12-28-20;1-2-3;2*1-2/h4-8,12-13,26H,2-3,9-11,23H2,1H3;2H,1,3H2;2*1-2H3
InChIKeySLYMTDWFNRISLI-UHFFFAOYSA-N
XLogP8.07
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
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-[4-Fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol
CID 156838911
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
1-(4-Fluorophenoxy)-3-(1-thieno[3,2-b]pyridin-6-ylethylamino)propan-2-ol
CID 112318633
2-(4-Methoxyphenyl)-2-(thieno[3,2-b]pyridin-6-ylmethylsulfanyl)ethanol
CID 17932088

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]ethanol;ethane;ethenamine?
The IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine (CID 144839706) is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine.
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]ethanol;ethane;ethenamine?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine is C=CN.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)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]ethanol;ethane;ethenamine?
The InChIKey is SLYMTDWFNRISLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3.C2H5N.2C2H6/c1-2-3-11-29-22-19(23)18-16(14-4-6-15(7-5-14)27-10-9-26)13-17(25-21(18)30-22)20-24-8-12-28-20;1-2-3;2*1-2/h4-8,12-13,26H,2-3,9-11,23H2,1H3;2H,1,3H2;2*1-2H3.
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]ethanol;ethane;ethenamine?
2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;ethane;ethenamine has a molecular weight of 560.86 g/mol, XLogP of 8.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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]ethanol;ethane;ethenamine is sourced from PubChem (CID 144839706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).