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

C12H12BrN3O3S — CID 136603327

IUPAC(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C12H12BrN3O3S/c13-8-5-6-9(20-8)11(17)15-10(14-6)7-3-1-2-4-16(7)12(18)19/h5,7H,1-4H2,(H,18,19)(H,14,15,17)/t7-/m0/s1
InChIKeyGSIRGYOQSPULDL-ZETCQYMHSA-N
MW358.22 g/mol
LogP2.95
Rot. Bonds1

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

(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid (PubChem CID 136603327) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid
PubChem CID136603327
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C12H12BrN3O3S/c13-8-5-6-9(20-8)11(17)15-10(14-6)7-3-1-2-4-16(7)12(18)19/h5,7H,1-4H2,(H,18,19)(H,14,15,17)/t7-/m0/s1
InChIKeyGSIRGYOQSPULDL-ZETCQYMHSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-methylpyrrolidine-1-carboxylic acid
CID 136603261
(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 136603523
(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid
CID 136603417
tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 136968878
(1R,3S,4S)-3-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 136603496
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209357
2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66750526
2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
CID 136603245
2-[(2R)-1-benzoylpiperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136682002
[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
CID 146371634
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 99994993
2-[1-(6-oxo-1H-pyridine-2-carbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid (CID 136603327) is (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid is O=C(O)N1CCCC[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid?
The InChIKey is GSIRGYOQSPULDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c13-8-5-6-9(20-8)11(17)15-10(14-6)7-3-1-2-4-16(7)12(18)19/h5,7H,1-4H2,(H,18,19)(H,14,15,17)/t7-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid?
(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid has a molecular weight of 358.22 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 136603327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).