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

C21H26N4O2S2 — CID 4614250

IUPAC3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C21H26N4O2S2/c1-3-25-20(27)19-17(13-15(2)29-19)22-21(25)28-14-18(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyIJMGEDNQQFHRSA-UHFFFAOYSA-N
MW430.60 g/mol
LogP2.74
Rot. Bonds5

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

3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4614250) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4614250
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C21H26N4O2S2/c1-3-25-20(27)19-17(13-15(2)29-19)22-21(25)28-14-18(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyIJMGEDNQQFHRSA-UHFFFAOYSA-N
XLogP2.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 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) is 3-ethyl-6-methyl-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 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is IJMGEDNQQFHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-3-25-20(27)19-17(13-15(2)29-19)22-21(25)28-14-18(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 430.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4614250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).