5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine

C18H17N3O2S — CID 706613

IUPAC5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OC[C@@H](c1csc3ncnc(N4CCCC4)c13)O2
InChIInChI=1S/C18H17N3O2S/c1-2-6-14-13(5-1)22-9-15(23-14)12-10-24-18-16(12)17(19-11-20-18)21-7-3-4-8-21/h1-2,5-6,10-11,15H,3-4,7-9H2/t15-/m0/s1
InChIKeyNWVBMKUDSFGYDY-HNNXBMFYSA-N
MW339.42 g/mol
LogP3.80
Rot. Bonds2

About 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine

5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine (PubChem CID 706613) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
PubChem CID706613
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OC[C@@H](c1csc3ncnc(N4CCCC4)c13)O2
InChIInChI=1S/C18H17N3O2S/c1-2-6-14-13(5-1)22-9-15(23-14)12-10-24-18-16(12)17(19-11-20-18)21-7-3-4-8-21/h1-2,5-6,10-11,15H,3-4,7-9H2/t15-/m0/s1
InChIKeyNWVBMKUDSFGYDY-HNNXBMFYSA-N
XLogP3.80
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine (CID 706613) is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine is c1ccc2c(c1)OC[C@@H](c1csc3ncnc(N4CCCC4)c13)O2.
What is the InChIKey of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine?
The InChIKey is NWVBMKUDSFGYDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-6-14-13(5-1)22-9-15(23-14)12-10-24-18-16(12)17(19-11-20-18)21-7-3-4-8-21/h1-2,5-6,10-11,15H,3-4,7-9H2/t15-/m0/s1.
What are the key properties of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine?
5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine has a molecular weight of 339.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 706613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).