2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C14H12ClN3O2S — CID 83193655

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2cc(Cl)c3c(c2)OCCO3)nc2c1CSC2
InChIInChI=1S/C14H12ClN3O2S/c15-9-3-7(4-11-12(9)20-2-1-19-11)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2,(H2,16,17,18)
InChIKeySNJMOBIDAPVMSX-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.90
Rot. Bonds1

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 83193655) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID83193655
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2cc(Cl)c3c(c2)OCCO3)nc2c1CSC2
InChIInChI=1S/C14H12ClN3O2S/c15-9-3-7(4-11-12(9)20-2-1-19-11)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2,(H2,16,17,18)
InChIKeySNJMOBIDAPVMSX-UHFFFAOYSA-N
XLogP2.90
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 83193655) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is Nc1nc(-c2cc(Cl)c3c(c2)OCCO3)nc2c1CSC2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is SNJMOBIDAPVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-9-3-7(4-11-12(9)20-2-1-19-11)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2,(H2,16,17,18).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 321.79 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 83193655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).