5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine

C22H19N3O2S — CID 2949992

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CCNc2ncnc3scc(C4COc5ccccc5O4)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-6-15(7-3-1)10-11-23-21-20-16(13-28-22(20)25-14-24-21)19-12-26-17-8-4-5-9-18(17)27-19/h1-9,13-14,19H,10-12H2,(H,23,24,25)
InChIKeyWTYPTWTYRSIYOG-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.86
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2949992) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2949992
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CCNc2ncnc3scc(C4COc5ccccc5O4)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-6-15(7-3-1)10-11-23-21-20-16(13-28-22(20)25-14-24-21)19-12-26-17-8-4-5-9-18(17)27-19/h1-9,13-14,19H,10-12H2,(H,23,24,25)
InChIKeyWTYPTWTYRSIYOG-UHFFFAOYSA-N
XLogP4.86
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2949992) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine is c1ccc(CCNc2ncnc3scc(C4COc5ccccc5O4)c23)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WTYPTWTYRSIYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-6-15(7-3-1)10-11-23-21-20-16(13-28-22(20)25-14-24-21)19-12-26-17-8-4-5-9-18(17)27-19/h1-9,13-14,19H,10-12H2,(H,23,24,25).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 389.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2949992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).