3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C17H24N4O2S2 — CID 84602913

IUPAC3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCN(C)CC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H24N4O2S2/c1-5-21-16(23)14-11(2)12(3)25-15(14)18-17(21)24-10-13(22)20-8-6-19(4)7-9-20/h5-10H2,1-4H3
InChIKeyLTZQDIALNPELGD-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.96
Rot. Bonds4

About 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 84602913) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID84602913
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCN(C)CC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H24N4O2S2/c1-5-21-16(23)14-11(2)12(3)25-15(14)18-17(21)24-10-13(22)20-8-6-19(4)7-9-20/h5-10H2,1-4H3
InChIKeyLTZQDIALNPELGD-UHFFFAOYSA-N
XLogP1.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739501
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55398469
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 84602913) is 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCN(C)CC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LTZQDIALNPELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-5-21-16(23)14-11(2)12(3)25-15(14)18-17(21)24-10-13(22)20-8-6-19(4)7-9-20/h5-10H2,1-4H3.
What are the key properties of 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 380.54 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 84602913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).