4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid

C13H15N3O2S2 — CID 82901153

IUPAC4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid
SMILESCc1sc2ncnc(N3CCSCC3C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O2S2/c1-7-8(2)20-12-10(7)11(14-6-15-12)16-3-4-19-5-9(16)13(17)18/h6,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyVKXMMAWZIKAUTG-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.31
Rot. Bonds2

About 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid

4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82901153) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid
PubChem CID82901153
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid
SMILESCc1sc2ncnc(N3CCSCC3C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O2S2/c1-7-8(2)20-12-10(7)11(14-6-15-12)16-3-4-19-5-9(16)13(17)18/h6,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyVKXMMAWZIKAUTG-UHFFFAOYSA-N
XLogP2.31
TPSA66.32 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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid (CID 82901153) is 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid is Cc1sc2ncnc(N3CCSCC3C(=O)O)c2c1C.
What is the InChIKey of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is VKXMMAWZIKAUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-7-8(2)20-12-10(7)11(14-6-15-12)16-3-4-19-5-9(16)13(17)18/h6,9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid?
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 309.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).