[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate

C25H28N4O3S3 — CID 118050898

IUPAC[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C25H28N4O3S3/c1-4-5-12-35(31)25-22(26)21-18(13-19(28-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)15-32-20(30)14-29(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3
InChIKeyILJZLKLCIPROFV-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.18
Rot. Bonds10

About [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate (PubChem CID 118050898) has the molecular formula C25H28N4O3S3 and a molecular weight of 528.73 g/mol. Its IUPAC name is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
PubChem CID118050898
Molecular FormulaC25H28N4O3S3
Molecular Weight528.73 g/mol
Exact Mass528.13
IUPAC Name[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C25H28N4O3S3/c1-4-5-12-35(31)25-22(26)21-18(13-19(28-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)15-32-20(30)14-29(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3
InChIKeyILJZLKLCIPROFV-UHFFFAOYSA-N
XLogP5.18
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate (CID 118050898) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.
What is the InChIKey of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?
The InChIKey is ILJZLKLCIPROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S3/c1-4-5-12-35(31)25-22(26)21-18(13-19(28-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)15-32-20(30)14-29(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3.
What are the key properties of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?
[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate has a molecular weight of 528.73 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 118050898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).