3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C17H15N3OS2 — CID 706115

IUPAC3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C17H15N3OS2/c1-10-6-7-11(2)19(10)20-12(3)18-16-15(17(20)21)13(9-23-16)14-5-4-8-22-14/h4-9H,1-3H3
InChIKeyHDJWKLBSKCRFGX-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.22
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 706115) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID706115
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C17H15N3OS2/c1-10-6-7-11(2)19(10)20-12(3)18-16-15(17(20)21)13(9-23-16)14-5-4-8-22-14/h4-9H,1-3H3
InChIKeyHDJWKLBSKCRFGX-UHFFFAOYSA-N
XLogP4.22
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 706115) is 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HDJWKLBSKCRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-10-6-7-11(2)19(10)20-12(3)18-16-15(17(20)21)13(9-23-16)14-5-4-8-22-14/h4-9H,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 341.46 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 706115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).