3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C28H33N5O2S2 — CID 10626178

IUPAC3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2Nc2ccccc2)CC1
InChIInChI=1S/C28H33N5O2S2/c1-20-21(2)37-26-25(20)27(34)33(30-22-10-5-4-6-11-22)28(29-26)36-19-9-14-31-15-17-32(18-16-31)23-12-7-8-13-24(23)35-3/h4-8,10-13,30H,9,14-19H2,1-3H3
InChIKeyOHTPJAXSYGJOBQ-UHFFFAOYSA-N
MW535.74 g/mol
LogP5.26
Rot. Bonds9

About 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 10626178) has the molecular formula C28H33N5O2S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID10626178
Molecular FormulaC28H33N5O2S2
Molecular Weight535.74 g/mol
Exact Mass535.21
IUPAC Name3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2Nc2ccccc2)CC1
InChIInChI=1S/C28H33N5O2S2/c1-20-21(2)37-26-25(20)27(34)33(30-22-10-5-4-6-11-22)28(29-26)36-19-9-14-31-15-17-32(18-16-31)23-12-7-8-13-24(23)35-3/h4-8,10-13,30H,9,14-19H2,1-3H3
InChIKeyOHTPJAXSYGJOBQ-UHFFFAOYSA-N
XLogP5.26
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 23155950
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
CID 24949695
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
1-[3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]propyl]-4-(2-methoxyphenyl)piperazine
CID 71294087
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 23155980
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenylquinazolin-4-one
CID 11761983
3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane
CID 155539413
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
1-benzyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethylpyrimidine-2,4-dione
CID 67596550

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 10626178) is 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2Nc2ccccc2)CC1.
What is the InChIKey of 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OHTPJAXSYGJOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S2/c1-20-21(2)37-26-25(20)27(34)33(30-22-10-5-4-6-11-22)28(29-26)36-19-9-14-31-15-17-32(18-16-31)23-12-7-8-13-24(23)35-3/h4-8,10-13,30H,9,14-19H2,1-3H3.
What are the key properties of 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 535.74 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10626178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).