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

C20H19N3O3S — CID 982957

IUPAC5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-12-5-6-13(2)23(12)22-11-21-19-18(20(22)24)15(10-27-19)14-7-8-16(25-3)17(9-14)26-4/h5-11H,1-4H3
InChIKeyWQQJTQFCKRZEPL-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.87
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 982957) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID982957
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)cc1OC
InChIInChI=1S/C20H19N3O3S/c1-12-5-6-13(2)23(12)22-11-21-19-18(20(22)24)15(10-27-19)14-7-8-16(25-3)17(9-14)26-4/h5-11H,1-4H3
InChIKeyWQQJTQFCKRZEPL-UHFFFAOYSA-N
XLogP3.87
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one (CID 982957) is 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WQQJTQFCKRZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-5-6-13(2)23(12)22-11-21-19-18(20(22)24)15(10-27-19)14-7-8-16(25-3)17(9-14)26-4/h5-11H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 982957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).