(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C23H26N4O3S — CID 39073191

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4)CC3)ncnc2s1
InChIInChI=1S/C23H26N4O3S/c1-4-17-14-18-22(24-15-25-23(18)31-17)27-11-9-26(10-12-27)21(28)8-6-16-5-7-19(29-2)20(13-16)30-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+
InChIKeyBMLQKLNHXXLMGN-SOFGYWHQSA-N
MW438.55 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 39073191) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID39073191
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCCc1cc2c(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4)CC3)ncnc2s1
InChIInChI=1S/C23H26N4O3S/c1-4-17-14-18-22(24-15-25-23(18)31-17)27-11-9-26(10-12-27)21(28)8-6-16-5-7-19(29-2)20(13-16)30-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+
InChIKeyBMLQKLNHXXLMGN-SOFGYWHQSA-N
XLogP3.63
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39073149
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 39073185
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 39073191) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is CCc1cc2c(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4)CC3)ncnc2s1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BMLQKLNHXXLMGN-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-17-14-18-22(24-15-25-23(18)31-17)27-11-9-26(10-12-27)21(28)8-6-16-5-7-19(29-2)20(13-16)30-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 438.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39073191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).