5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one

C18H15N3O2S — CID 853256

IUPAC5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1
InChIInChI=1S/C18H15N3O2S/c1-12-19-17-16(18(22)21(12)20-9-3-4-10-20)15(11-24-17)13-5-7-14(23-2)8-6-13/h3-11H,1-2H3
InChIKeyROCSZKCSUQTIGR-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.55
Rot. Bonds3

About 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 853256) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID853256
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1
InChIInChI=1S/C18H15N3O2S/c1-12-19-17-16(18(22)21(12)20-9-3-4-10-20)15(11-24-17)13-5-7-14(23-2)8-6-13/h3-11H,1-2H3
InChIKeyROCSZKCSUQTIGR-UHFFFAOYSA-N
XLogP3.55
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one (CID 853256) is 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ROCSZKCSUQTIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12-19-17-16(18(22)21(12)20-9-3-4-10-20)15(11-24-17)13-5-7-14(23-2)8-6-13/h3-11H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 337.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 853256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).