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

C17H14BrN3O3S — CID 136603417

IUPAC(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](c2ccccc2)C[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C17H14BrN3O3S/c18-13-7-11-14(25-13)16(22)20-15(19-11)12-6-10(8-21(12)17(23)24)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2,(H,23,24)(H,19,20,22)/t10-,12+/m1/s1
InChIKeyVTAVZAWGEATRBG-PWSUYJOCSA-N
MW420.29 g/mol
LogP3.96
Rot. Bonds2

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

(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 136603417) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID136603417
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](c2ccccc2)C[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C17H14BrN3O3S/c18-13-7-11-14(25-13)16(22)20-15(19-11)12-6-10(8-21(12)17(23)24)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2,(H,23,24)(H,19,20,22)/t10-,12+/m1/s1
InChIKeyVTAVZAWGEATRBG-PWSUYJOCSA-N
XLogP3.96
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid (CID 136603417) is (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](c2ccccc2)C[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is VTAVZAWGEATRBG-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-13-7-11-14(25-13)16(22)20-15(19-11)12-6-10(8-21(12)17(23)24)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2,(H,23,24)(H,19,20,22)/t10-,12+/m1/s1.
What are the key properties of (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 420.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136603417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).