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

C14H13N3OS2 — CID 106601914

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(C2CSc3ccccc3O2)nc2c1CSC2
InChIInChI=1S/C14H13N3OS2/c15-13-8-5-19-6-9(8)16-14(17-13)11-7-20-12-4-2-1-3-10(12)18-11/h1-4,11H,5-7H2,(H2,15,16,17)
InChIKeySCBFDXVQELOJMG-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.03
Rot. Bonds1

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

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 106601914) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID106601914
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(C2CSc3ccccc3O2)nc2c1CSC2
InChIInChI=1S/C14H13N3OS2/c15-13-8-5-19-6-9(8)16-14(17-13)11-7-20-12-4-2-1-3-10(12)18-11/h1-4,11H,5-7H2,(H2,15,16,17)
InChIKeySCBFDXVQELOJMG-UHFFFAOYSA-N
XLogP3.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 106601914) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is Nc1nc(C2CSc3ccccc3O2)nc2c1CSC2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is SCBFDXVQELOJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c15-13-8-5-19-6-9(8)16-14(17-13)11-7-20-12-4-2-1-3-10(12)18-11/h1-4,11H,5-7H2,(H2,15,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 303.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 106601914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).