1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid

C12H13N3O2S — CID 43140039

IUPAC1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1ncnc2sccc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-3-1-2-5-15(9)10-8-4-6-18-11(8)14-7-13-10/h4,6-7,9H,1-3,5H2,(H,16,17)
InChIKeyCAKSYHFCHKFJOT-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.13
Rot. Bonds2

About 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid

1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid (PubChem CID 43140039) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
PubChem CID43140039
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1ncnc2sccc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-3-1-2-5-15(9)10-8-4-6-18-11(8)14-7-13-10/h4,6-7,9H,1-3,5H2,(H,16,17)
InChIKeyCAKSYHFCHKFJOT-UHFFFAOYSA-N
XLogP2.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid?
The IUPAC name of 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid (CID 43140039) is 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1c1ncnc2sccc12.
What is the InChIKey of 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid?
The InChIKey is CAKSYHFCHKFJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)9-3-1-2-5-15(9)10-8-4-6-18-11(8)14-7-13-10/h4,6-7,9H,1-3,5H2,(H,16,17).
What are the key properties of 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid?
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 43140039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).