1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one

C17H16F6N4OS — CID 10160304

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)C=C(C(F)(F)F)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C17H16F6N4OS/c1-2-10-7-11-14(24-9-25-15(11)29-10)27-5-3-26(4-6-27)13(28)8-12(16(18,19)20)17(21,22)23/h7-9H,2-6H2,1H3
InChIKeyXPLFFFISFIIELC-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.95
Rot. Bonds3

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one (PubChem CID 10160304) has the molecular formula C17H16F6N4OS and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
PubChem CID10160304
Molecular FormulaC17H16F6N4OS
Molecular Weight438.40 g/mol
Exact Mass438.09
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)C=C(C(F)(F)F)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C17H16F6N4OS/c1-2-10-7-11-14(24-9-25-15(11)29-10)27-5-3-26(4-6-27)13(28)8-12(16(18,19)20)17(21,22)23/h7-9H,2-6H2,1H3
InChIKeyXPLFFFISFIIELC-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one (CID 10160304) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one is CCc1cc2c(N3CCN(C(=O)C=C(C(F)(F)F)C(F)(F)F)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The InChIKey is XPLFFFISFIIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4OS/c1-2-10-7-11-14(24-9-25-15(11)29-10)27-5-3-26(4-6-27)13(28)8-12(16(18,19)20)17(21,22)23/h7-9H,2-6H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one has a molecular weight of 438.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one is sourced from PubChem (CID 10160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).