5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C16H14N2O2S — CID 709192

IUPAC5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C16H14N2O2S/c1-3-8-18-10-17-15-14(16(18)19)13(9-21-15)11-4-6-12(20-2)7-5-11/h3-7,9-10H,1,8H2,2H3
InChIKeyPRBSEZFZPSVAQJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.32
Rot. Bonds4

About 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 709192) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID709192
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C16H14N2O2S/c1-3-8-18-10-17-15-14(16(18)19)13(9-21-15)11-4-6-12(20-2)7-5-11/h3-7,9-10H,1,8H2,2H3
InChIKeyPRBSEZFZPSVAQJ-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 709192) is 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PRBSEZFZPSVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-8-18-10-17-15-14(16(18)19)13(9-21-15)11-4-6-12(20-2)7-5-11/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 709192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).