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

C23H23N3O3S3 — CID 122635078

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

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

methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate (PubChem CID 122635078) has the molecular formula C23H23N3O3S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate
PubChem CID122635078
Molecular FormulaC23H23N3O3S3
Molecular Weight485.66 g/mol
Exact Mass485.09
IUPAC Namemethyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CC(=O)OC)cc3)c2c1N
InChIInChI=1S/C23H23N3O3S3/c1-3-4-11-32(28)23-20(24)19-16(15-7-5-14(6-8-15)12-18(27)29-2)13-17(26-22(19)31-23)21-25-9-10-30-21/h5-10,13H,3-4,11-12,24H2,1-2H3
InChIKeyVUJDGXCCZIJRLM-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate (CID 122635078) is methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CC(=O)OC)cc3)c2c1N.
What is the InChIKey of methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate?
The InChIKey is VUJDGXCCZIJRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c1-3-4-11-32(28)23-20(24)19-16(15-7-5-14(6-8-15)12-18(27)29-2)13-17(26-22(19)31-23)21-25-9-10-30-21/h5-10,13H,3-4,11-12,24H2,1-2H3.
What are the key properties of methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate?
methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate has a molecular weight of 485.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]acetate is sourced from PubChem (CID 122635078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).