(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate

C12H9N5O3S — CID 135690805

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C12H9N5O3S/c13-10-8(14-2-3-15-10)12(19)20-5-7-16-6-1-4-21-9(6)11(18)17-7/h1-4H,5H2,(H2,13,15)(H,16,17,18)
InChIKeyKTDQWNGBSBVGOG-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.71
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 135690805) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID135690805
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C12H9N5O3S/c13-10-8(14-2-3-15-10)12(19)20-5-7-16-6-1-4-21-9(6)11(18)17-7/h1-4H,5H2,(H2,13,15)(H,16,17,18)
InChIKeyKTDQWNGBSBVGOG-UHFFFAOYSA-N
XLogP0.71
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate (CID 135690805) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KTDQWNGBSBVGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c13-10-8(14-2-3-15-10)12(19)20-5-7-16-6-1-4-21-9(6)11(18)17-7/h1-4H,5H2,(H2,13,15)(H,16,17,18).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 135690805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).