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

C20H17N3O3S3 — CID 118059058

IUPAC4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O)cc3)c2c1N
InChIInChI=1S/C20H17N3O3S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)19(24)25)10-14(23-18(15)28-20)17-22-7-8-27-17/h3-8,10H,2,9,21H2,1H3,(H,24,25)
InChIKeyIXQBVTLYVUIFKB-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.88
Rot. Bonds6

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

4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 118059058) has the molecular formula C20H17N3O3S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID118059058
Molecular FormulaC20H17N3O3S3
Molecular Weight443.58 g/mol
Exact Mass443.04
IUPAC Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O)cc3)c2c1N
InChIInChI=1S/C20H17N3O3S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)19(24)25)10-14(23-18(15)28-20)17-22-7-8-27-17/h3-8,10H,2,9,21H2,1H3,(H,24,25)
InChIKeyIXQBVTLYVUIFKB-UHFFFAOYSA-N
XLogP4.88
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.88
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]benzoic acid?
The IUPAC name of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (CID 118059058) is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is CCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)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]benzoic acid?
The InChIKey is IXQBVTLYVUIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)19(24)25)10-14(23-18(15)28-20)17-22-7-8-27-17/h3-8,10H,2,9,21H2,1H3,(H,24,25).
What are the key properties of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 443.58 g/mol, XLogP of 4.88, 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]benzoic acid is sourced from PubChem (CID 118059058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).