5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one

C14H20N2O2S — CID 112557021

IUPAC5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
SMILESCC(C)(C)NCC(O)Cn1ccc2sccc2c1=O
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)15-8-10(17)9-16-6-4-12-11(13(16)18)5-7-19-12/h4-7,10,15,17H,8-9H2,1-3H3
InChIKeyDCDXOUGWXUAOLN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.81
Rot. Bonds4

About 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one

5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one (PubChem CID 112557021) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
PubChem CID112557021
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
SMILESCC(C)(C)NCC(O)Cn1ccc2sccc2c1=O
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)15-8-10(17)9-16-6-4-12-11(13(16)18)5-7-19-12/h4-7,10,15,17H,8-9H2,1-3H3
InChIKeyDCDXOUGWXUAOLN-UHFFFAOYSA-N
XLogP1.81
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one (CID 112557021) is 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one is CC(C)(C)NCC(O)Cn1ccc2sccc2c1=O.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is DCDXOUGWXUAOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,3)15-8-10(17)9-16-6-4-12-11(13(16)18)5-7-19-12/h4-7,10,15,17H,8-9H2,1-3H3.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one?
5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 280.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 112557021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).