3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

C22H26N4O3S — CID 4065775

IUPAC3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C22H26N4O3S/c1-3-29-14-13-26-15-23-20-18(21(26)27)16(2)19(30-20)22(28)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
InChIKeyXUPSZCJWVBAWKF-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.77
Rot. Bonds6

About 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 4065775) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID4065775
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C22H26N4O3S/c1-3-29-14-13-26-15-23-20-18(21(26)27)16(2)19(30-20)22(28)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
InChIKeyXUPSZCJWVBAWKF-UHFFFAOYSA-N
XLogP2.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 6618596
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
3-(2-ethoxyethyl)-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065777
ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120
2-[6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide;N-cyclohexyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 162215720
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51229450
5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4991094
3-(2-ethoxyethyl)-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4075714
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (CID 4065775) is 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is CCOCCn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XUPSZCJWVBAWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-29-14-13-26-15-23-20-18(21(26)27)16(2)19(30-20)22(28)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4065775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).