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

C15H11N3OS2 — CID 706118

IUPAC2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
InChIInChI=1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3
InChIKeyIKKGAMCUKQOJMU-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.61
Rot. Bonds2

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

2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 706118) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID706118
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
InChIInChI=1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3
InChIKeyIKKGAMCUKQOJMU-UHFFFAOYSA-N
XLogP3.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 706118) is 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1.
What is the InChIKey of 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IKKGAMCUKQOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3.
What are the key properties of 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 313.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 706118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).