(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

C13H12BrN3O3S — CID 136603496

IUPAC(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
SMILESO=C(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-8-4-7-10(21-8)12(18)16-11(15-7)9-5-1-2-6(3-5)17(9)13(19)20/h4-6,9H,1-3H2,(H,19,20)(H,15,16,18)/t5-,6+,9-/m0/s1
InChIKeyIIHDORNIOUQXGI-MYINAIGISA-N
MW370.23 g/mol
LogP2.95
Rot. Bonds1

About (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

(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 (PubChem CID 136603496) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136603496
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name(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
SMILESO=C(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-8-4-7-10(21-8)12(18)16-11(15-7)9-5-1-2-6(3-5)17(9)13(19)20/h4-6,9H,1-3H2,(H,19,20)(H,15,16,18)/t5-,6+,9-/m0/s1
InChIKeyIIHDORNIOUQXGI-MYINAIGISA-N
XLogP2.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is IIHDORNIOUQXGI-MYINAIGISA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-8-4-7-10(21-8)12(18)16-11(15-7)9-5-1-2-6(3-5)17(9)13(19)20/h4-6,9H,1-3H2,(H,19,20)(H,15,16,18)/t5-,6+,9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.23 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 (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 is sourced from PubChem (CID 136603496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).