5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H21N3O2S — CID 100663647

IUPAC5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(-c4ccc(N5CCCC5)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-18-10-6-15(7-11-18)19-14-29-23-20(19)22(27)24-21(25-23)16-4-8-17(9-5-16)26-12-2-3-13-26/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyRZQTYEFIKJIEDT-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.93
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 100663647) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID100663647
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(-c4ccc(N5CCCC5)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-18-10-6-15(7-11-18)19-14-29-23-20(19)22(27)24-21(25-23)16-4-8-17(9-5-16)26-12-2-3-13-26/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyRZQTYEFIKJIEDT-UHFFFAOYSA-N
XLogP4.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 100663647) is 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(-c4ccc(N5CCCC5)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RZQTYEFIKJIEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-18-10-6-15(7-11-18)19-14-29-23-20(19)22(27)24-21(25-23)16-4-8-17(9-5-16)26-12-2-3-13-26/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,27).
What are the key properties of 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 100663647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).