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

C19H21N5O2S — CID 46231788

IUPAC1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-3-2-4-14(11-13)26-12-16(25)23-6-8-24(9-7-23)17-15-5-10-27-18(15)22-19(20)21-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,22)
InChIKeyAHTPWLVXRNSTTK-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.31
Rot. Bonds4

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

1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 46231788) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID46231788
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-3-2-4-14(11-13)26-12-16(25)23-6-8-24(9-7-23)17-15-5-10-27-18(15)22-19(20)21-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,22)
InChIKeyAHTPWLVXRNSTTK-UHFFFAOYSA-N
XLogP2.31
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.31
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-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 46231788) is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)c1.
What is the InChIKey of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is AHTPWLVXRNSTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-3-2-4-14(11-13)26-12-16(25)23-6-8-24(9-7-23)17-15-5-10-27-18(15)22-19(20)21-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 383.48 g/mol, XLogP of 2.31, 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-(3-methylphenoxy)ethanone is sourced from PubChem (CID 46231788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).