1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one

C25H26ClN3O3S3 — CID 160636864

IUPAC1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)CCCCl)cc3)c2c1N
InChIInChI=1S/C25H26ClN3O3S3/c1-2-3-13-35(31)25-22(27)21-19(14-20(29-24(21)34-25)23-28-11-12-33-23)16-6-8-18(9-7-16)32-15-17(30)5-4-10-26/h6-9,11-12,14H,2-5,10,13,15,27H2,1H3
InChIKeyRIQNMOFCEGVXLX-UHFFFAOYSA-N
MW548.16 g/mol
LogP6.54
Rot. Bonds12

About 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one

1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one (PubChem CID 160636864) has the molecular formula C25H26ClN3O3S3 and a molecular weight of 548.16 g/mol. Its IUPAC name is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one.

Molecular Properties

Compound Name1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one
PubChem CID160636864
Molecular FormulaC25H26ClN3O3S3
Molecular Weight548.16 g/mol
Exact Mass547.08
IUPAC Name1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)CCCCl)cc3)c2c1N
InChIInChI=1S/C25H26ClN3O3S3/c1-2-3-13-35(31)25-22(27)21-19(14-20(29-24(21)34-25)23-28-11-12-33-23)16-6-8-18(9-7-16)32-15-17(30)5-4-10-26/h6-9,11-12,14H,2-5,10,13,15,27H2,1H3
InChIKeyRIQNMOFCEGVXLX-UHFFFAOYSA-N
XLogP6.54
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.16
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one?
The IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one (CID 160636864) is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one.
What is the SMILES notation for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one?
The canonical SMILES for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)CCCCl)cc3)c2c1N.
What is the InChIKey of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one?
The InChIKey is RIQNMOFCEGVXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S3/c1-2-3-13-35(31)25-22(27)21-19(14-20(29-24(21)34-25)23-28-11-12-33-23)16-6-8-18(9-7-16)32-15-17(30)5-4-10-26/h6-9,11-12,14H,2-5,10,13,15,27H2,1H3.
What are the key properties of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one?
1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one has a molecular weight of 548.16 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one is sourced from PubChem (CID 160636864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).