1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

C18H18BrN5O2S — CID 46231787

IUPAC1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2ccsc2n1
InChIInChI=1S/C18H18BrN5O2S/c19-12-1-3-13(4-2-12)26-11-15(25)23-6-8-24(9-7-23)16-14-5-10-27-17(14)22-18(20)21-16/h1-5,10H,6-9,11H2,(H2,20,21,22)
InChIKeyBCYUTHQKAUBIKD-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 46231787) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID46231787
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2ccsc2n1
InChIInChI=1S/C18H18BrN5O2S/c19-12-1-3-13(4-2-12)26-11-15(25)23-6-8-24(9-7-23)16-14-5-10-27-17(14)22-18(20)21-16/h1-5,10H,6-9,11H2,(H2,20,21,22)
InChIKeyBCYUTHQKAUBIKD-UHFFFAOYSA-N
XLogP2.76
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (CID 46231787) is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2ccsc2n1.
What is the InChIKey of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is BCYUTHQKAUBIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c19-12-1-3-13(4-2-12)26-11-15(25)23-6-8-24(9-7-23)16-14-5-10-27-17(14)22-18(20)21-16/h1-5,10H,6-9,11H2,(H2,20,21,22).
What are the key properties of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 448.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 46231787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).