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

C9H7BrN2O2S2 — CID 57494357

IUPAC2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCc1c(Br)sc2ncnc(SCC(=O)O)c12
InChIInChI=1S/C9H7BrN2O2S2/c1-4-6-8(15-2-5(13)14)11-3-12-9(6)16-7(4)10/h3H,2H2,1H3,(H,13,14)
InChIKeyCLPHGHQIGKEGSD-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.94
Rot. Bonds3

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

2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (PubChem CID 57494357) has the molecular formula C9H7BrN2O2S2 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
PubChem CID57494357
Molecular FormulaC9H7BrN2O2S2
Molecular Weight319.21 g/mol
Exact Mass317.91
IUPAC Name2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCc1c(Br)sc2ncnc(SCC(=O)O)c12
InChIInChI=1S/C9H7BrN2O2S2/c1-4-6-8(15-2-5(13)14)11-3-12-9(6)16-7(4)10/h3H,2H2,1H3,(H,13,14)
InChIKeyCLPHGHQIGKEGSD-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (CID 57494357) is 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is Cc1c(Br)sc2ncnc(SCC(=O)O)c12.
What is the InChIKey of 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is CLPHGHQIGKEGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S2/c1-4-6-8(15-2-5(13)14)11-3-12-9(6)16-7(4)10/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 319.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 57494357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).