2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H18N2O3S — CID 2878359

IUPAC2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-5-8-23-13-7-6-12(9-14(13)22-4)16-19-17(21)15-10(2)11(3)24-18(15)20-16/h5-7,9H,1,8H2,2-4H3,(H,19,20,21)
InChIKeyYYJUFGAOJWNKSQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.84
Rot. Bonds5

About 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2878359) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2878359
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-5-8-23-13-7-6-12(9-14(13)22-4)16-19-17(21)15-10(2)11(3)24-18(15)20-16/h5-7,9H,1,8H2,2-4H3,(H,19,20,21)
InChIKeyYYJUFGAOJWNKSQ-UHFFFAOYSA-N
XLogP3.84
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
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 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2878359) is 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YYJUFGAOJWNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-5-8-23-13-7-6-12(9-14(13)22-4)16-19-17(21)15-10(2)11(3)24-18(15)20-16/h5-7,9H,1,8H2,2-4H3,(H,19,20,21).
What are the key properties of 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-prop-2-enoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2878359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).