4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide

C20H18N4O2S3 — CID 118059074

IUPAC4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)=O)cc3)c2c1N
InChIInChI=1S/C20H18N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10H,2,9,21H2,1H3,(H2,22,25)
InChIKeyKEJISFSIUGXQIM-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.29
Rot. Bonds6

About 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide

4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide (PubChem CID 118059074) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide
PubChem CID118059074
Molecular FormulaC20H18N4O2S3
Molecular Weight442.59 g/mol
Exact Mass442.06
IUPAC Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)=O)cc3)c2c1N
InChIInChI=1S/C20H18N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10H,2,9,21H2,1H3,(H2,22,25)
InChIKeyKEJISFSIUGXQIM-UHFFFAOYSA-N
XLogP4.29
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide?
The IUPAC name of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide (CID 118059074) is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide.
What is the SMILES notation for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide?
The canonical SMILES for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide is CCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)=O)cc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide?
The InChIKey is KEJISFSIUGXQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10H,2,9,21H2,1H3,(H2,22,25).
What are the key properties of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide?
4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 442.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 118059074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).