3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C22H26N4O2S2 — CID 3239592

IUPAC3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C22H26N4O2S2/c1-2-3-10-26-21(28)20-18(9-15-29-20)23-22(26)30-16-19(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyDMXYJFTVOUGPAS-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.70
Rot. Bonds7

About 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 3239592) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID3239592
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C22H26N4O2S2/c1-2-3-10-26-21(28)20-18(9-15-29-20)23-22(26)30-16-19(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyDMXYJFTVOUGPAS-UHFFFAOYSA-N
XLogP3.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 155516399
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
2-Ethylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8110222
2-(Methyl(phenyl)amino)-4H-thieno[3,2-d][1,3]thiazin-4-one
CID 3243363

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 3239592) is 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is DMXYJFTVOUGPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-2-3-10-26-21(28)20-18(9-15-29-20)23-22(26)30-16-19(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-9,15H,2-3,10-14,16H2,1H3.
What are the key properties of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 442.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3239592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).