4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine

C14H9ClN2O2S — CID 3913718

IUPAC4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine
SMILESClc1ncnc2scc(C3COc4ccccc4O3)c12
InChIInChI=1S/C14H9ClN2O2S/c15-13-12-8(6-20-14(12)17-7-16-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2
InChIKeyBYXYOOUBQILWGZ-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.86
Rot. Bonds1

About 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine

4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine (PubChem CID 3913718) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine
PubChem CID3913718
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine
SMILESClc1ncnc2scc(C3COc4ccccc4O3)c12
InChIInChI=1S/C14H9ClN2O2S/c15-13-12-8(6-20-14(12)17-7-16-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2
InChIKeyBYXYOOUBQILWGZ-UHFFFAOYSA-N
XLogP3.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine (CID 3913718) is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine is Clc1ncnc2scc(C3COc4ccccc4O3)c12.
What is the InChIKey of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine?
The InChIKey is BYXYOOUBQILWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-13-12-8(6-20-14(12)17-7-16-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2.
What are the key properties of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine?
4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine has a molecular weight of 304.76 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 3913718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).