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

C21H20Cl2N4OS — CID 39073185

IUPAC(E)-3-(2,4-dichlorophenyl)-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(Cl)cc4Cl)CC3)ncnc2s1
InChIInChI=1S/C21H20Cl2N4OS/c1-2-16-12-17-20(24-13-25-21(17)29-16)27-9-7-26(8-10-27)19(28)6-4-14-3-5-15(22)11-18(14)23/h3-6,11-13H,2,7-10H2,1H3/b6-4+
InChIKeyMEWGBKCWZDULBC-GQCTYLIASA-N
MW447.39 g/mol
LogP4.92
Rot. Bonds4

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

(E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 39073185) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID39073185
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name(E)-3-(2,4-dichlorophenyl)-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(Cl)cc4Cl)CC3)ncnc2s1
InChIInChI=1S/C21H20Cl2N4OS/c1-2-16-12-17-20(24-13-25-21(17)29-16)27-9-7-26(8-10-27)19(28)6-4-14-3-5-15(22)11-18(14)23/h3-6,11-13H,2,7-10H2,1H3/b6-4+
InChIKeyMEWGBKCWZDULBC-GQCTYLIASA-N
XLogP4.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.92
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)-3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 39073191
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755343
(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]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 92877179
N-butyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 21062804
4-(4-chloropiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 63388915
4-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133487158
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-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(Cl)cc4Cl)CC3)ncnc2s1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MEWGBKCWZDULBC-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-2-16-12-17-20(24-13-25-21(17)29-16)27-9-7-26(8-10-27)19(28)6-4-14-3-5-15(22)11-18(14)23/h3-6,11-13H,2,7-10H2,1H3/b6-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39073185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).