1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol

C16H15N3O4S — CID 47077160

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2sccc12)COc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O4S/c20-10(6-17-15-12-3-4-24-16(12)19-8-18-15)7-21-11-1-2-13-14(5-11)23-9-22-13/h1-5,8,10,20H,6-7,9H2,(H,17,18,19)
InChIKeyLYFXYLYBKLZYII-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.27
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol

1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol (PubChem CID 47077160) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
PubChem CID47077160
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2sccc12)COc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O4S/c20-10(6-17-15-12-3-4-24-16(12)19-8-18-15)7-21-11-1-2-13-14(5-11)23-9-22-13/h1-5,8,10,20H,6-7,9H2,(H,17,18,19)
InChIKeyLYFXYLYBKLZYII-UHFFFAOYSA-N
XLogP2.27
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol with MolForge

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Related Compounds

1-(2-methylpropoxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
CID 56684752
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol
CID 133305414
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
2-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-methylpentanamide
CID 119751829
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol (CID 47077160) is 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol is OC(CNc1ncnc2sccc12)COc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol?
The InChIKey is LYFXYLYBKLZYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-10(6-17-15-12-3-4-24-16(12)19-8-18-15)7-21-11-1-2-13-14(5-11)23-9-22-13/h1-5,8,10,20H,6-7,9H2,(H,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol?
1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol has a molecular weight of 345.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol is sourced from PubChem (CID 47077160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).