2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C20H23N5OS3 — CID 122624349

IUPAC2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C20H23N5OS3/c1-5-6-7-29(26)20-17(21)16-13(15-9-22-12(3)25(15)4)8-14(24-19(16)28-20)18-23-11(2)10-27-18/h8-10H,5-7,21H2,1-4H3
InChIKeyCSYSPTPSYIDSFZ-UHFFFAOYSA-N
MW445.64 g/mol
LogP4.93
Rot. Bonds6

About 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122624349) has the molecular formula C20H23N5OS3 and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122624349
Molecular FormulaC20H23N5OS3
Molecular Weight445.64 g/mol
Exact Mass445.11
IUPAC Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C20H23N5OS3/c1-5-6-7-29(26)20-17(21)16-13(15-9-22-12(3)25(15)4)8-14(24-19(16)28-20)18-23-11(2)10-27-18/h8-10H,5-7,21H2,1-4H3
InChIKeyCSYSPTPSYIDSFZ-UHFFFAOYSA-N
XLogP4.93
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[Butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129281194
Ikk-IN-3
CID 10215156
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
9-butyl-8-[(7-methyl-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850634
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N-({3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)methanesulfonamide
CID 21083896
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-yl]-p-tolyl-amine
CID 2898055
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122624349) is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is CSYSPTPSYIDSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS3/c1-5-6-7-29(26)20-17(21)16-13(15-9-22-12(3)25(15)4)8-14(24-19(16)28-20)18-23-11(2)10-27-18/h8-10H,5-7,21H2,1-4H3.
What are the key properties of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 445.64 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).