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

C16H21N5O3S3 — CID 24649264

IUPAC2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nc2sccc12
InChIInChI=1S/C16H21N5O3S3/c17-14-12-1-7-25-15(12)19-16(18-14)26-9-13(22)21-5-3-20(4-6-21)11-2-8-27(23,24)10-11/h1,7,11H,2-6,8-10H2,(H2,17,18,19)
InChIKeyBKVBAZJLSCIRFT-UHFFFAOYSA-N
MW427.58 g/mol
LogP0.70
Rot. Bonds4

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

2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 24649264) has the molecular formula C16H21N5O3S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID24649264
Molecular FormulaC16H21N5O3S3
Molecular Weight427.58 g/mol
Exact Mass427.08
IUPAC Name2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nc2sccc12
InChIInChI=1S/C16H21N5O3S3/c17-14-12-1-7-25-15(12)19-16(18-14)26-9-13(22)21-5-3-20(4-6-21)11-2-8-27(23,24)10-11/h1,7,11H,2-6,8-10H2,(H2,17,18,19)
InChIKeyBKVBAZJLSCIRFT-UHFFFAOYSA-N
XLogP0.70
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 24649264) is 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is Nc1nc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nc2sccc12.
What is the InChIKey of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is BKVBAZJLSCIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S3/c17-14-12-1-7-25-15(12)19-16(18-14)26-9-13(22)21-5-3-20(4-6-21)11-2-8-27(23,24)10-11/h1,7,11H,2-6,8-10H2,(H2,17,18,19).
What are the key properties of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 427.58 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24649264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).