2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

C47H54N6O7S6 — CID 160913099

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
SMILESC.C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIInChI=1S/C23H23N3O4S3.C22H23N3O3S3.2CH4/c1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;1-2-3-12-31(27)22-19(23)18-16(14-4-6-15(7-5-14)28-10-9-26)13-17(25-21(18)30-22)20-24-8-11-29-20;;/h5-10,12H,3-4,11,13,24H2,1-2H3;4-8,11,13,26H,2-3,9-10,12,23H2,1H3;2*1H4
InChIKeySRAZDJGEGDSMTM-UHFFFAOYSA-N
MW1007.39 g/mol
LogP11.35
Rot. Bonds18

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (PubChem CID 160913099) has the molecular formula C47H54N6O7S6 and a molecular weight of 1007.39 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
PubChem CID160913099
Molecular FormulaC47H54N6O7S6
Molecular Weight1007.39 g/mol
Exact Mass1006.24
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
SMILESC.C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIInChI=1S/C23H23N3O4S3.C22H23N3O3S3.2CH4/c1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;1-2-3-12-31(27)22-19(23)18-16(14-4-6-15(7-5-14)28-10-9-26)13-17(25-21(18)30-22)20-24-8-11-29-20;;/h5-10,12H,3-4,11,13,24H2,1-2H3;4-8,11,13,26H,2-3,9-10,12,23H2,1H3;2*1H4
InChIKeySRAZDJGEGDSMTM-UHFFFAOYSA-N
XLogP11.35
TPSA202.73 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.39
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate 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
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
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium
CID 118059015
2-[4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
CID 118059016
2-Butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (CID 160913099) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is C.C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
The InChIKey is SRAZDJGEGDSMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S3.C22H23N3O3S3.2CH4/c1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;1-2-3-12-31(27)22-19(23)18-16(14-4-6-15(7-5-14)28-10-9-26)13-17(25-21(18)30-22)20-24-8-11-29-20;;/h5-10,12H,3-4,11,13,24H2,1-2H3;4-8,11,13,26H,2-3,9-10,12,23H2,1H3;2*1H4.
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate has a molecular weight of 1007.39 g/mol, XLogP of 11.35, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;methane;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is sourced from PubChem (CID 160913099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).