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

C25H27N3O3S3 — CID 158245330

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

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate (PubChem CID 158245330) has the molecular formula C25H27N3O3S3 and a molecular weight of 513.71 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 butanoate.

Molecular Properties

• Compound Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate
• PubChem CID: 158245330
• Molecular Formula: C25H27N3O3S3
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.12
• IUPAC Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CCC)cc3)c2c1N
• InChI: InChI=1S/C25H27N3O3S3/c1-3-5-13-34(30)25-22(26)21-18(14-19(28-24(21)33-25)23-27-11-12-32-23)17-9-7-16(8-10-17)15-31-20(29)6-4-2/h7-12,14H,3-6,13,15,26H2,1-2H3
• InChIKey: HCDDIYGOTQYVEX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 butanoate?

The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate (CID 158245330) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate.

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 butanoate?

The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CCC)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 butanoate?

The InChIKey is HCDDIYGOTQYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S3/c1-3-5-13-34(30)25-22(26)21-18(14-19(28-24(21)33-25)23-27-11-12-32-23)17-9-7-16(8-10-17)15-31-20(29)6-4-2/h7-12,14H,3-6,13,15,26H2,1-2H3.

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 butanoate?

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate has a molecular weight of 513.71 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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 butanoate is sourced from PubChem (CID 158245330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).