4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate

C17H21N4O3S- — CID 7130580

IUPAC4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate
SMILESCc1nc(N2CCN(C(=O)CCC(=O)[O-])CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H22N4O3S/c1-10-11(2)25-17-15(10)16(18-12(3)19-17)21-8-6-20(7-9-21)13(22)4-5-14(23)24/h4-9H2,1-3H3,(H,23,24)/p-1
InChIKeyXYQIQFZGXGSMHG-UHFFFAOYSA-M
MW361.45 g/mol
LogP0.80
Rot. Bonds4

About 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate

4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate (PubChem CID 7130580) has the molecular formula C17H21N4O3S- and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Name4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate
PubChem CID7130580
Molecular FormulaC17H21N4O3S-
Molecular Weight361.45 g/mol
Exact Mass361.13
IUPAC Name4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate
SMILESCc1nc(N2CCN(C(=O)CCC(=O)[O-])CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H22N4O3S/c1-10-11(2)25-17-15(10)16(18-12(3)19-17)21-8-6-20(7-9-21)13(22)4-5-14(23)24/h4-9H2,1-3H3,(H,23,24)/p-1
InChIKeyXYQIQFZGXGSMHG-UHFFFAOYSA-M
XLogP0.80
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate with MolForge

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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
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
(2-fluorophenyl)-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466676
1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 4821831
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 1466682
N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970
1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661914
N-(2-chlorophenyl)-2-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 39948753
4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854888
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799793

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate?
The IUPAC name of 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate (CID 7130580) is 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate?
The canonical SMILES for 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate is Cc1nc(N2CCN(C(=O)CCC(=O)[O-])CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate?
The InChIKey is XYQIQFZGXGSMHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N4O3S/c1-10-11(2)25-17-15(10)16(18-12(3)19-17)21-8-6-20(7-9-21)13(22)4-5-14(23)24/h4-9H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate?
4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate has a molecular weight of 361.45 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 7130580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).