2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C12H17N3OS2 — CID 82147787

IUPAC2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(N)(CC)CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C12H17N3OS2/c1-3-12(13,4-2)7-18-11-14-9(16)8-5-6-17-10(8)15-11/h5-6H,3-4,7,13H2,1-2H3,(H,14,15,16)
InChIKeyRYKBKQWFNPLFEI-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.59
Rot. Bonds5

About 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82147787) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82147787
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(N)(CC)CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C12H17N3OS2/c1-3-12(13,4-2)7-18-11-14-9(16)8-5-6-17-10(8)15-11/h5-6H,3-4,7,13H2,1-2H3,(H,14,15,16)
InChIKeyRYKBKQWFNPLFEI-UHFFFAOYSA-N
XLogP2.59
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82147787) is 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CCC(N)(CC)CSc1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RYKBKQWFNPLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-3-12(13,4-2)7-18-11-14-9(16)8-5-6-17-10(8)15-11/h5-6H,3-4,7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 283.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82147787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).