1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C18H18N4OS — CID 2105993

IUPAC1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C18H18N4OS/c1-13(23)21-7-9-22(10-8-21)17-15-11-16(14-5-3-2-4-6-14)24-18(15)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyOTILGEOHPLURFM-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.03
Rot. Bonds2

About 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 2105993) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID2105993
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C18H18N4OS/c1-13(23)21-7-9-22(10-8-21)17-15-11-16(14-5-3-2-4-6-14)24-18(15)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyOTILGEOHPLURFM-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 2105993) is 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1.
What is the InChIKey of 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is OTILGEOHPLURFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13(23)21-7-9-22(10-8-21)17-15-11-16(14-5-3-2-4-6-14)24-18(15)20-12-19-17/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2105993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).