2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate

C26H30N4O4S3 — CID 118059016

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H30N4O4S3/c1-4-5-14-37(32)26-23(27)22-19(15-20(29-25(22)36-26)24-28-10-13-35-24)17-6-8-18(9-7-17)33-11-12-34-21(31)16-30(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3
InChIKeyULCOQNVPBWOQQK-UHFFFAOYSA-N
MW558.75 g/mol
LogP5.06
Rot. Bonds12

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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate (PubChem CID 118059016) has the molecular formula C26H30N4O4S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
PubChem CID118059016
Molecular FormulaC26H30N4O4S3
Molecular Weight558.75 g/mol
Exact Mass558.14
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H30N4O4S3/c1-4-5-14-37(32)26-23(27)22-19(15-20(29-25(22)36-26)24-28-10-13-35-24)17-6-8-18(9-7-17)33-11-12-34-21(31)16-30(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3
InChIKeyULCOQNVPBWOQQK-UHFFFAOYSA-N
XLogP5.06
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate (CID 118059016) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
The InChIKey is ULCOQNVPBWOQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S3/c1-4-5-14-37(32)26-23(27)22-19(15-20(29-25(22)36-26)24-28-10-13-35-24)17-6-8-18(9-7-17)33-11-12-34-21(31)16-30(2)3/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3.
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate has a molecular weight of 558.75 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 118059016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).