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

C27H29N3O5S3 — CID 134465291

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(C)=O)cc3)c2c1N
InChIInChI=1S/C27H29N3O5S3/c1-3-4-15-38(33)27-24(28)23-20(16-21(30-26(23)37-27)25-29-11-14-36-25)18-6-8-19(9-7-18)34-12-13-35-22(32)10-5-17(2)31/h6-9,11,14,16H,3-5,10,12-13,15,28H2,1-2H3
InChIKeyVEXYRLPVQJGKSM-UHFFFAOYSA-N
MW571.75 g/mol
LogP5.87
Rot. Bonds13

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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate (PubChem CID 134465291) has the molecular formula C27H29N3O5S3 and a molecular weight of 571.75 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 4-oxopentanoate.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate
PubChem CID134465291
Molecular FormulaC27H29N3O5S3
Molecular Weight571.75 g/mol
Exact Mass571.13
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(C)=O)cc3)c2c1N
InChIInChI=1S/C27H29N3O5S3/c1-3-4-15-38(33)27-24(28)23-20(16-21(30-26(23)37-27)25-29-11-14-36-25)18-6-8-19(9-7-18)34-12-13-35-22(32)10-5-17(2)31/h6-9,11,14,16H,3-5,10,12-13,15,28H2,1-2H3
InChIKeyVEXYRLPVQJGKSM-UHFFFAOYSA-N
XLogP5.87
TPSA121.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 55.87
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 4-oxopentanoate?
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 4-oxopentanoate (CID 134465291) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate.
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 4-oxopentanoate?
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 4-oxopentanoate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(C)=O)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 4-oxopentanoate?
The InChIKey is VEXYRLPVQJGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S3/c1-3-4-15-38(33)27-24(28)23-20(16-21(30-26(23)37-27)25-29-11-14-36-25)18-6-8-19(9-7-18)34-12-13-35-22(32)10-5-17(2)31/h6-9,11,14,16H,3-5,10,12-13,15,28H2,1-2H3.
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 4-oxopentanoate?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 4-oxopentanoate has a molecular weight of 571.75 g/mol, XLogP of 5.87, 13 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 4-oxopentanoate is sourced from PubChem (CID 134465291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).