3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

C13H15N3O2S2 — CID 42896925

IUPAC3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SC2CCCCNC2=O)nc2sccc2c1=O
InChIInChI=1S/C13H15N3O2S2/c1-16-12(18)8-5-7-19-11(8)15-13(16)20-9-4-2-3-6-14-10(9)17/h5,7,9H,2-4,6H2,1H3,(H,14,17)
InChIKeyJFKQCTHMLZRQLC-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.76
Rot. Bonds2

About 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42896925) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID42896925
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SC2CCCCNC2=O)nc2sccc2c1=O
InChIInChI=1S/C13H15N3O2S2/c1-16-12(18)8-5-7-19-11(8)15-13(16)20-9-4-2-3-6-14-10(9)17/h5,7,9H,2-4,6H2,1H3,(H,14,17)
InChIKeyJFKQCTHMLZRQLC-UHFFFAOYSA-N
XLogP1.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 42896925) is 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is Cn1c(SC2CCCCNC2=O)nc2sccc2c1=O.
What is the InChIKey of 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JFKQCTHMLZRQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-16-12(18)8-5-7-19-11(8)15-13(16)20-9-4-2-3-6-14-10(9)17/h5,7,9H,2-4,6H2,1H3,(H,14,17).
What are the key properties of 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 309.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42896925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).