(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C13H12BrN3O3S — CID 136603523

IUPAC(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@@H]2CC1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-9-3-7-10(21-9)12(18)16-11(15-7)8-2-5-1-6(5)4-17(8)13(19)20/h3,5-6,8H,1-2,4H2,(H,19,20)(H,15,16,18)/t5-,6+,8?/m1/s1
InChIKeyUOBWFXIASIFSNA-RSHNMJPRSA-N
MW370.23 g/mol
LogP2.81
Rot. Bonds1

About (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 136603523) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID136603523
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@@H]2CC1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-9-3-7-10(21-9)12(18)16-11(15-7)8-2-5-1-6(5)4-17(8)13(19)20/h3,5-6,8H,1-2,4H2,(H,19,20)(H,15,16,18)/t5-,6+,8?/m1/s1
InChIKeyUOBWFXIASIFSNA-RSHNMJPRSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (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) is (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1C[C@@H]2C[C@@H]2CC1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is UOBWFXIASIFSNA-RSHNMJPRSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-9-3-7-10(21-9)12(18)16-11(15-7)8-2-5-1-6(5)4-17(8)13(19)20/h3,5-6,8H,1-2,4H2,(H,19,20)(H,15,16,18)/t5-,6+,8?/m1/s1.
What are the key properties of (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 370.23 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 (1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 136603523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).