2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one

C16H16N2O2S2 — CID 17409555

IUPAC2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccccc1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C16H16N2O2S2/c1-3-20-13-7-5-4-6-11(13)10-22-16-17-12-8-9-21-14(12)15(19)18(16)2/h4-9H,3,10H2,1-2H3
InChIKeyRESCFNCYGLKNDZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.69
Rot. Bonds5

About 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one

2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 17409555) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID17409555
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccccc1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C16H16N2O2S2/c1-3-20-13-7-5-4-6-11(13)10-22-16-17-12-8-9-21-14(12)15(19)18(16)2/h4-9H,3,10H2,1-2H3
InChIKeyRESCFNCYGLKNDZ-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one (CID 17409555) is 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one is CCOc1ccccc1CSc1nc2ccsc2c(=O)n1C.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is RESCFNCYGLKNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-3-20-13-7-5-4-6-11(13)10-22-16-17-12-8-9-21-14(12)15(19)18(16)2/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one?
2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 17409555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).