3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C16H18N2O3S4 — CID 86887711

IUPAC3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCCCS(C)(=O)=O)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C16H18N2O3S4/c1-3-18-15(19)13-11(12-6-4-7-22-12)10-24-14(13)17-16(18)23-8-5-9-25(2,20)21/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyCDGQNYUJDGEIMC-UHFFFAOYSA-N
MW414.60 g/mol
LogP3.73
Rot. Bonds7

About 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 86887711) has the molecular formula C16H18N2O3S4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID86887711
Molecular FormulaC16H18N2O3S4
Molecular Weight414.60 g/mol
Exact Mass414.02
IUPAC Name3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCCCS(C)(=O)=O)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C16H18N2O3S4/c1-3-18-15(19)13-11(12-6-4-7-22-12)10-24-14(13)17-16(18)23-8-5-9-25(2,20)21/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyCDGQNYUJDGEIMC-UHFFFAOYSA-N
XLogP3.73
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.73
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

2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940
N-(dicyclopropylmethyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30093050
3-ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 24631203
N-(5-chloro-2-pyridinyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 24594086
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
3-ethyl-2-piperazin-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 39163694
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
CID 30665341
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 86887711) is 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCCCS(C)(=O)=O)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CDGQNYUJDGEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S4/c1-3-18-15(19)13-11(12-6-4-7-22-12)10-24-14(13)17-16(18)23-8-5-9-25(2,20)21/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86887711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).