5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C25H25ClN4O2S — CID 31001244

IUPAC5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H25ClN4O2S/c1-32-20-8-2-17(3-9-20)14-29-10-12-30(13-11-29)15-22-27-24(31)23-21(16-33-25(23)28-22)18-4-6-19(26)7-5-18/h2-9,16H,10-15H2,1H3,(H,27,28,31)
InChIKeyJQJLRFNFGBFVTR-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.63
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31001244) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID31001244
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H25ClN4O2S/c1-32-20-8-2-17(3-9-20)14-29-10-12-30(13-11-29)15-22-27-24(31)23-21(16-33-25(23)28-22)18-4-6-19(26)7-5-18/h2-9,16H,10-15H2,1H3,(H,27,28,31)
InChIKeyJQJLRFNFGBFVTR-UHFFFAOYSA-N
XLogP4.63
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017900
5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461292
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
5-(4-chlorophenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 5181890
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
5-(4-chlorophenyl)-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2697878
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 31001244) is 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JQJLRFNFGBFVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-32-20-8-2-17(3-9-20)14-29-10-12-30(13-11-29)15-22-27-24(31)23-21(16-33-25(23)28-22)18-4-6-19(26)7-5-18/h2-9,16H,10-15H2,1H3,(H,27,28,31).
What are the key properties of 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31001244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).