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

C19H21N5O3S — CID 46231785

IUPAC1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)cc1
InChIInChI=1S/C19H21N5O3S/c1-26-13-2-4-14(5-3-13)27-12-16(25)23-7-9-24(10-8-23)17-15-6-11-28-18(15)22-19(20)21-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22)
InChIKeyNPCNGKYWTNKGLO-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.01
Rot. Bonds5

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

1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 46231785) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID46231785
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)cc1
InChIInChI=1S/C19H21N5O3S/c1-26-13-2-4-14(5-3-13)27-12-16(25)23-7-9-24(10-8-23)17-15-6-11-28-18(15)22-19(20)21-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22)
InChIKeyNPCNGKYWTNKGLO-UHFFFAOYSA-N
XLogP2.01
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 1999904
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CID 46231725
CID 46231725
CID 46231726
CID 46231726
CID 50941667
CID 50941667
CID 50941963
CID 50941963
CID 50941964
CID 50941964
CID 50941966
CID 50941966
CID 50942250
CID 50942250
CID 2537908
CID 2537908
CID 2550156
CID 2550156
CID 9549454
CID 9549454
CID 16307765
CID 16307765

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 46231785) is 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sccc34)CC2)cc1.
What is the InChIKey of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is NPCNGKYWTNKGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-13-2-4-14(5-3-13)27-12-16(25)23-7-9-24(10-8-23)17-15-6-11-28-18(15)22-19(20)21-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 399.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenoxy)ethanone is sourced from PubChem (CID 46231785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).