2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid

C11H9ClN2O2S2 — CID 56932967

IUPAC2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIInChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyLJYRIWUQISYYHA-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.40
Rot. Bonds4

About 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid

2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid (PubChem CID 56932967) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid
PubChem CID56932967
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIInChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyLJYRIWUQISYYHA-UHFFFAOYSA-N
XLogP3.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid (CID 56932967) is 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid is O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12.
What is the InChIKey of 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is LJYRIWUQISYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid?
2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 300.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 56932967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).