(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C21H22Cl2N4OS — CID 42799793

IUPAC(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H22Cl2N4OS/c1-4-17-24-19(18-12(2)13(3)29-20(18)25-17)26-7-9-27(10-8-26)21(28)14-5-6-15(22)16(23)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeySRQGJZWHAHUBEW-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.14
Rot. Bonds3

About (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 42799793) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID42799793
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H22Cl2N4OS/c1-4-17-24-19(18-12(2)13(3)29-20(18)25-17)26-7-9-27(10-8-26)21(28)14-5-6-15(22)16(23)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeySRQGJZWHAHUBEW-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 34009296
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 2604538
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
[4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 16558708

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 42799793) is (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CCc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is SRQGJZWHAHUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-4-17-24-19(18-12(2)13(3)29-20(18)25-17)26-7-9-27(10-8-26)21(28)14-5-6-15(22)16(23)11-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 449.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42799793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).