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

C17H19F3N4OS — CID 10134612

IUPAC(Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)/C=C(/C)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C17H19F3N4OS/c1-3-12-9-13-15(21-10-22-16(13)26-12)24-6-4-23(5-7-24)14(25)8-11(2)17(18,19)20/h8-10H,3-7H2,1-2H3/b11-8-
InChIKeyMKZKDPVOJDPJNV-FLIBITNWSA-N
MW384.43 g/mol
LogP3.41
Rot. Bonds3

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

(Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one (PubChem CID 10134612) has the molecular formula C17H19F3N4OS and a molecular weight of 384.43 g/mol. Its IUPAC name is (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one
PubChem CID10134612
Molecular FormulaC17H19F3N4OS
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name(Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)/C=C(/C)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C17H19F3N4OS/c1-3-12-9-13-15(21-10-22-16(13)26-12)24-6-4-23(5-7-24)14(25)8-11(2)17(18,19)20/h8-10H,3-7H2,1-2H3/b11-8-
InChIKeyMKZKDPVOJDPJNV-FLIBITNWSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.41
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 (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The IUPAC name of (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one (CID 10134612) is (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one is CCc1cc2c(N3CCN(C(=O)/C=C(/C)C(F)(F)F)CC3)ncnc2s1.
What is the InChIKey of (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The InChIKey is MKZKDPVOJDPJNV-FLIBITNWSA-N. The full InChI is InChI=1S/C17H19F3N4OS/c1-3-12-9-13-15(21-10-22-16(13)26-12)24-6-4-23(5-7-24)14(25)8-11(2)17(18,19)20/h8-10H,3-7H2,1-2H3/b11-8-.
What are the key properties of (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one?
(Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one has a molecular weight of 384.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4,4,4-trifluoro-3-methylbut-2-en-1-one is sourced from PubChem (CID 10134612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).