6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C26H28N4O2S2 — CID 4285467

IUPAC6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SC(C)C3)cc1
InChIInChI=1S/C26H28N4O2S2/c1-18-8-10-21(11-9-18)30-25(32)24-22(16-19(2)34-24)27-26(30)33-17-23(31)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeyHPSSTNAXXQUBMR-UHFFFAOYSA-N
MW492.67 g/mol
LogP4.02
Rot. Bonds5

About 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4285467) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4285467
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC Name6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SC(C)C3)cc1
InChIInChI=1S/C26H28N4O2S2/c1-18-8-10-21(11-9-18)30-25(32)24-22(16-19(2)34-24)27-26(30)33-17-23(31)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeyHPSSTNAXXQUBMR-UHFFFAOYSA-N
XLogP4.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158487
3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4614250
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 40777100
N-(2-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4607906
N-(4-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4087465
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4146587
N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368
(6S)-3-(4-fluorophenyl)-6-methyl-2-(2-phenylethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 8550020

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4285467) is 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SC(C)C3)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is HPSSTNAXXQUBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-18-8-10-21(11-9-18)30-25(32)24-22(16-19(2)34-24)27-26(30)33-17-23(31)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3.
What are the key properties of 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 492.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4285467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).