6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N3O3S — CID 46974999

IUPAC6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(C2CCCN2C(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-27-15-9-7-14(8-10-15)16-6-5-11-24(16)21(26)18-12(2)17-19(25)22-13(3)23-20(17)28-18/h7-10,16H,4-6,11H2,1-3H3,(H,22,23,25)
InChIKeyQJMJLIZWBKGPSH-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds4

About 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46974999) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46974999
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(C2CCCN2C(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-27-15-9-7-14(8-10-15)16-6-5-11-24(16)21(26)18-12(2)17-19(25)22-13(3)23-20(17)28-18/h7-10,16H,4-6,11H2,1-3H3,(H,22,23,25)
InChIKeyQJMJLIZWBKGPSH-UHFFFAOYSA-N
XLogP3.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 46974999) is 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOc1ccc(C2CCCN2C(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1.
What is the InChIKey of 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QJMJLIZWBKGPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-15-9-7-14(8-10-15)16-6-5-11-24(16)21(26)18-12(2)17-19(25)22-13(3)23-20(17)28-18/h7-10,16H,4-6,11H2,1-3H3,(H,22,23,25).
What are the key properties of 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46974999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).