thieno[3,4-d]pyrimidine-7-carboxylic acid

C7H4N2O2S — CID 83828149

IUPACthieno[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1scc2cncnc12
InChIInChI=1S/C7H4N2O2S/c10-7(11)6-5-4(2-12-6)1-8-3-9-5/h1-3H,(H,10,11)
InChIKeyDHCGTLAVTQOGAN-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.39
Rot. Bonds1

About thieno[3,4-d]pyrimidine-7-carboxylic acid

thieno[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 83828149) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is thieno[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Namethieno[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID83828149
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Namethieno[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1scc2cncnc12
InChIInChI=1S/C7H4N2O2S/c10-7(11)6-5-4(2-12-6)1-8-3-9-5/h1-3H,(H,10,11)
InChIKeyDHCGTLAVTQOGAN-UHFFFAOYSA-N
XLogP1.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thieno[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of thieno[3,4-d]pyrimidine-7-carboxylic acid (CID 83828149) is thieno[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for thieno[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for thieno[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)c1scc2cncnc12.
What is the InChIKey of thieno[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is DHCGTLAVTQOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c10-7(11)6-5-4(2-12-6)1-8-3-9-5/h1-3H,(H,10,11).
What are the key properties of thieno[3,4-d]pyrimidine-7-carboxylic acid?
thieno[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 180.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thieno[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 83828149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).