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

C23H23N3O3S3 — CID 118059007

IUPAC[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N
InChIInChI=1S/C23H23N3O3S3/c1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21/h5-10,12H,3-4,11,13,24H2,1-2H3
InChIKeyWABZOOGTSBVUMM-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.64
Rot. Bonds8

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

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate (PubChem CID 118059007) has the molecular formula C23H23N3O3S3 and a molecular weight of 485.66 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 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 acetate
PubChem CID118059007
Molecular FormulaC23H23N3O3S3
Molecular Weight485.66 g/mol
Exact Mass485.09
IUPAC Name[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N
InChIInChI=1S/C23H23N3O3S3/c1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21/h5-10,12H,3-4,11,13,24H2,1-2H3
InChIKeyWABZOOGTSBVUMM-UHFFFAOYSA-N
XLogP5.64
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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 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 acetate (CID 118059007) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 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 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 acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)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 acetate?
The InChIKey is WABZOOGTSBVUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21/h5-10,12H,3-4,11,13,24H2,1-2H3.
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 acetate?
[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate has a molecular weight of 485.66 g/mol, XLogP of 5.64, 8 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 acetate is sourced from PubChem (CID 118059007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).