(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid

C12H12BrN3O3S — CID 136603261

IUPAC(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CCN(C(=O)O)[C@@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C12H12BrN3O3S/c1-5-2-3-16(12(18)19)8(5)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,2-3H2,1H3,(H,18,19)(H,14,15,17)/t5-,8-/m0/s1
InChIKeyXAVSUPCDAFMFLW-XNCJUZBTSA-N
MW358.22 g/mol
LogP2.81
Rot. Bonds1

About (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid

(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 136603261) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid
PubChem CID136603261
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CCN(C(=O)O)[C@@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C12H12BrN3O3S/c1-5-2-3-16(12(18)19)8(5)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,2-3H2,1H3,(H,18,19)(H,14,15,17)/t5-,8-/m0/s1
InChIKeyXAVSUPCDAFMFLW-XNCJUZBTSA-N
XLogP2.81
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid (CID 136603261) is (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid is C[C@H]1CCN(C(=O)O)[C@@H]1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is XAVSUPCDAFMFLW-XNCJUZBTSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-5-2-3-16(12(18)19)8(5)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,2-3H2,1H3,(H,18,19)(H,14,15,17)/t5-,8-/m0/s1.
What are the key properties of (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 358.22 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).