5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

C21H22N2O4S2 — CID 42887011

IUPAC5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SC3CCOC3=O)n(-c3ccc(OC)cc3C)c(=O)c12
InChIInChI=1S/C21H22N2O4S2/c1-5-14-12(3)28-18-17(14)19(24)23(15-7-6-13(26-4)10-11(15)2)21(22-18)29-16-8-9-27-20(16)25/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyOQWSABLSXBJYLK-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.04
Rot. Bonds5

About 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42887011) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID42887011
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SC3CCOC3=O)n(-c3ccc(OC)cc3C)c(=O)c12
InChIInChI=1S/C21H22N2O4S2/c1-5-14-12(3)28-18-17(14)19(24)23(15-7-6-13(26-4)10-11(15)2)21(22-18)29-16-8-9-27-20(16)25/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyOQWSABLSXBJYLK-UHFFFAOYSA-N
XLogP4.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 42887011) is 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2nc(SC3CCOC3=O)n(-c3ccc(OC)cc3C)c(=O)c12.
What is the InChIKey of 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OQWSABLSXBJYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-5-14-12(3)28-18-17(14)19(24)23(15-7-6-13(26-4)10-11(15)2)21(22-18)29-16-8-9-27-20(16)25/h6-7,10,16H,5,8-9H2,1-4H3.
What are the key properties of 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42887011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).