5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one

C25H21N3OS — CID 1045443

IUPAC5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O
InChIInChI=1S/C25H21N3OS/c1-17-8-9-18(2)28(17)27-16-26-24-23(25(27)29)22(15-30-24)21-12-10-20(11-13-21)14-19-6-4-3-5-7-19/h3-13,15-16H,14H2,1-2H3
InChIKeyIAKPTQXCYJKTJI-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.45
Rot. Bonds4

About 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one

5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1045443) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1045443
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O
InChIInChI=1S/C25H21N3OS/c1-17-8-9-18(2)28(17)27-16-26-24-23(25(27)29)22(15-30-24)21-12-10-20(11-13-21)14-19-6-4-3-5-7-19/h3-13,15-16H,14H2,1-2H3
InChIKeyIAKPTQXCYJKTJI-UHFFFAOYSA-N
XLogP5.45
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one (CID 1045443) is 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)n1-n1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O.
What is the InChIKey of 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IAKPTQXCYJKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-17-8-9-18(2)28(17)27-16-26-24-23(25(27)29)22(15-30-24)21-12-10-20(11-13-21)14-19-6-4-3-5-7-19/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1045443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).