3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one

C17H16N2O2S — CID 90331972

IUPAC3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2scc(-c3ccccc3)c2ncn1CC1CCCO1
InChIInChI=1S/C17H16N2O2S/c20-17-16-15(14(10-22-16)12-5-2-1-3-6-12)18-11-19(17)9-13-7-4-8-21-13/h1-3,5-6,10-11,13H,4,7-9H2
InChIKeyJYRNCJXBSSFIOX-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.30
Rot. Bonds3

About 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one

3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 90331972) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID90331972
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2scc(-c3ccccc3)c2ncn1CC1CCCO1
InChIInChI=1S/C17H16N2O2S/c20-17-16-15(14(10-22-16)12-5-2-1-3-6-12)18-11-19(17)9-13-7-4-8-21-13/h1-3,5-6,10-11,13H,4,7-9H2
InChIKeyJYRNCJXBSSFIOX-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one (CID 90331972) is 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one is O=c1c2scc(-c3ccccc3)c2ncn1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is JYRNCJXBSSFIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-17-16-15(14(10-22-16)12-5-2-1-3-6-12)18-11-19(17)9-13-7-4-8-21-13/h1-3,5-6,10-11,13H,4,7-9H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one?
3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 90331972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).