4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C25H32N4O2S2 — CID 10838592

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H32N4O2S2/c1-30-20-10-5-4-9-19(20)29-15-13-28(14-16-29)12-7-17-31-23-22-18-8-3-6-11-21(18)33-24(22)27-25(26-23)32-2/h4-5,9-10H,3,6-8,11-17H2,1-2H3
InChIKeyFSQAZOFYPUHOEO-UHFFFAOYSA-N
MW484.69 g/mol
LogP4.89
Rot. Bonds8

About 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 10838592) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID10838592
Molecular FormulaC25H32N4O2S2
Molecular Weight484.69 g/mol
Exact Mass484.20
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H32N4O2S2/c1-30-20-10-5-4-9-19(20)29-15-13-28(14-16-29)12-7-17-31-23-22-18-8-3-6-11-21(18)33-24(22)27-25(26-23)32-2/h4-5,9-10H,3,6-8,11-17H2,1-2H3
InChIKeyFSQAZOFYPUHOEO-UHFFFAOYSA-N
XLogP4.89
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
4-(2-Methylquinolin-8-yl)oxy-5-phenylthieno[2,3-d]pyrimidine
CID 3843899
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 982534
5-(4-Methoxyphenyl)-4-(4-(2-methoxyphenyl)-1-piperazinyl)thieno(2,3-D)pyrimidine
CID 982612
1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ethanone
CID 1176294
8-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-2-methylquinoline
CID 1184250
2-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 2082614
4-[[4-(3-Methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2464530
4-[4-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]sulfonylmorpholine
CID 2998493
4-[[4-(3,4-Dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 4009629
4-[4-(4-Ethoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 4561483

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 10838592) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is FSQAZOFYPUHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-30-20-10-5-4-9-19(20)29-15-13-28(14-16-29)12-7-17-31-23-22-18-8-3-6-11-21(18)33-24(22)27-25(26-23)32-2/h4-5,9-10H,3,6-8,11-17H2,1-2H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 484.69 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 10838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).