3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid

C11H13N3O2S — CID 81065608

IUPAC3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC(CNc1ncnc2sccc12)CC(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7(4-9(15)16)5-12-10-8-2-3-17-11(8)14-6-13-10/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyFKEDIGUJRUGWSA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.21
Rot. Bonds5

About 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid

3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 81065608) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID81065608
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC(CNc1ncnc2sccc12)CC(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7(4-9(15)16)5-12-10-8-2-3-17-11(8)14-6-13-10/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyFKEDIGUJRUGWSA-UHFFFAOYSA-N
XLogP2.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid (CID 81065608) is 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid is CC(CNc1ncnc2sccc12)CC(=O)O.
What is the InChIKey of 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is FKEDIGUJRUGWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(4-9(15)16)5-12-10-8-2-3-17-11(8)14-6-13-10/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid?
3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 81065608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).