(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C24H28N4OS — CID 42799736

IUPAC(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1sc2nc(C(C)C)nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C24H28N4OS/c1-16(2)22-25-23(21-17(3)18(4)30-24(21)26-22)28-14-12-27(13-15-28)20(29)11-10-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3/b11-10+
InChIKeySLXYZYSJSFFVQY-ZHACJKMWSA-N
MW420.58 g/mol
LogP4.79
Rot. Bonds4

About (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42799736) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42799736
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1sc2nc(C(C)C)nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C24H28N4OS/c1-16(2)22-25-23(21-17(3)18(4)30-24(21)26-22)28-14-12-27(13-15-28)20(29)11-10-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3/b11-10+
InChIKeySLXYZYSJSFFVQY-ZHACJKMWSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.79
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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Related Compounds

(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93298971
(2-fluorophenyl)-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466676
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
CID 35757512
5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2686001
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
3-phenyl-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75765861
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42799736) is (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1sc2nc(C(C)C)nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c2c1C.
What is the InChIKey of (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SLXYZYSJSFFVQY-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-16(2)22-25-23(21-17(3)18(4)30-24(21)26-22)28-14-12-27(13-15-28)20(29)11-10-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3/b11-10+.
What are the key properties of (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 420.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42799736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).