2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

C9H7ClN2O2S2 — CID 57494352

IUPAC2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIInChI=1S/C9H7ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h3H,2H2,1H3,(H,13,14)
InChIKeyXEVLMTSZUBIPOS-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.83
Rot. Bonds3

About 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (PubChem CID 57494352) has the molecular formula C9H7ClN2O2S2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
PubChem CID57494352
Molecular FormulaC9H7ClN2O2S2
Molecular Weight274.75 g/mol
Exact Mass273.96
IUPAC Name2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIInChI=1S/C9H7ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h3H,2H2,1H3,(H,13,14)
InChIKeyXEVLMTSZUBIPOS-UHFFFAOYSA-N
XLogP2.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (CID 57494352) is 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is Cc1sc2ncnc(SCC(=O)O)c2c1Cl.
What is the InChIKey of 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is XEVLMTSZUBIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 274.75 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 57494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).