3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide

C23H24N4O2S3 — CID 118059068

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N(C)C)c3)c2c1N
InChIInChI=1S/C23H24N4O2S3/c1-4-5-11-32(29)23-19(24)18-16(14-7-6-8-15(12-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-9-10-30-20/h6-10,12-13H,4-5,11,24H2,1-3H3
InChIKeyTZGGBYZSWUFDHF-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.28
Rot. Bonds7

About 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (PubChem CID 118059068) has the molecular formula C23H24N4O2S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
PubChem CID118059068
Molecular FormulaC23H24N4O2S3
Molecular Weight484.67 g/mol
Exact Mass484.11
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N(C)C)c3)c2c1N
InChIInChI=1S/C23H24N4O2S3/c1-4-5-11-32(29)23-19(24)18-16(14-7-6-8-15(12-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-9-10-30-20/h6-10,12-13H,4-5,11,24H2,1-3H3
InChIKeyTZGGBYZSWUFDHF-UHFFFAOYSA-N
XLogP5.28
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (CID 118059068) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N(C)C)c3)c2c1N.
What is the InChIKey of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is TZGGBYZSWUFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S3/c1-4-5-11-32(29)23-19(24)18-16(14-7-6-8-15(12-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-9-10-30-20/h6-10,12-13H,4-5,11,24H2,1-3H3.
What are the key properties of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 484.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 118059068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).