4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C15H13ClN2O2S — CID 106600629

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(C2CSc3ccccc3O2)nc2c1COCC2
InChIInChI=1S/C15H13ClN2O2S/c16-14-9-7-19-6-5-10(9)17-15(18-14)12-8-21-13-4-2-1-3-11(13)20-12/h1-4,12H,5-8H2
InChIKeyJHIHTLCXQUOZIJ-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.43
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 106600629) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID106600629
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(C2CSc3ccccc3O2)nc2c1COCC2
InChIInChI=1S/C15H13ClN2O2S/c16-14-9-7-19-6-5-10(9)17-15(18-14)12-8-21-13-4-2-1-3-11(13)20-12/h1-4,12H,5-8H2
InChIKeyJHIHTLCXQUOZIJ-UHFFFAOYSA-N
XLogP3.43
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 106600629) is 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Clc1nc(C2CSc3ccccc3O2)nc2c1COCC2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is JHIHTLCXQUOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-14-9-7-19-6-5-10(9)17-15(18-14)12-8-21-13-4-2-1-3-11(13)20-12/h1-4,12H,5-8H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 320.80 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 106600629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).