(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C15H15N3O4S — CID 135103922

IUPAC(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1sc2ncnc(N3C[C@@]4(C(=O)O)C[C@@]4(C(=O)O)C3)c2c1C
InChIInChI=1S/C15H15N3O4S/c1-7-8(2)23-11-9(7)10(16-6-17-11)18-4-14(12(19)20)3-15(14,5-18)13(21)22/h6H,3-5H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+
InChIKeySRISPGHMCODAHI-GASCZTMLSA-N
MW333.37 g/mol
LogP1.67
Rot. Bonds3

About (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135103922) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135103922
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1sc2ncnc(N3C[C@@]4(C(=O)O)C[C@@]4(C(=O)O)C3)c2c1C
InChIInChI=1S/C15H15N3O4S/c1-7-8(2)23-11-9(7)10(16-6-17-11)18-4-14(12(19)20)3-15(14,5-18)13(21)22/h6H,3-5H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+
InChIKeySRISPGHMCODAHI-GASCZTMLSA-N
XLogP1.67
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135103922) is (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1sc2ncnc(N3C[C@@]4(C(=O)O)C[C@@]4(C(=O)O)C3)c2c1C.
What is the InChIKey of (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is SRISPGHMCODAHI-GASCZTMLSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-7-8(2)23-11-9(7)10(16-6-17-11)18-4-14(12(19)20)3-15(14,5-18)13(21)22/h6H,3-5H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+.
What are the key properties of (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 333.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135103922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).