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

C22H21N3O3S3 — CID 118059025

IUPACmethyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N
InChIInChI=1S/C22H21N3O3S3/c1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19/h5-10,12H,3-4,11,23H2,1-2H3
InChIKeyDHXBDVSZLGLIPC-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.36
Rot. Bonds7

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

methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate (PubChem CID 118059025) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
PubChem CID118059025
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC Namemethyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N
InChIInChI=1S/C22H21N3O3S3/c1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19/h5-10,12H,3-4,11,23H2,1-2H3
InChIKeyDHXBDVSZLGLIPC-UHFFFAOYSA-N
XLogP5.36
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate (CID 118059025) is methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N.
What is the InChIKey of methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?
The InChIKey is DHXBDVSZLGLIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19/h5-10,12H,3-4,11,23H2,1-2H3.
What are the key properties of methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate?
methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate has a molecular weight of 471.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 118059025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).