5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid

C12H15N3O3S — CID 81078600

IUPAC5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCOCCCC(Nc1ncnc2ccsc12)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-18-5-2-3-9(12(16)17)15-11-10-8(4-6-19-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyNYQAKIFRKMBBJU-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.98
Rot. Bonds7

About 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid

5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid (PubChem CID 81078600) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid
PubChem CID81078600
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCOCCCC(Nc1ncnc2ccsc12)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-18-5-2-3-9(12(16)17)15-11-10-8(4-6-19-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyNYQAKIFRKMBBJU-UHFFFAOYSA-N
XLogP1.98
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid (CID 81078600) is 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid is COCCCC(Nc1ncnc2ccsc12)C(=O)O.
What is the InChIKey of 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid?
The InChIKey is NYQAKIFRKMBBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-18-5-2-3-9(12(16)17)15-11-10-8(4-6-19-10)13-7-14-11/h4,6-7,9H,2-3,5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid?
5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(thieno[3,2-d]pyrimidin-4-ylamino)pentanoic acid is sourced from PubChem (CID 81078600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).