2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

C14H10N2O2S2 — CID 725214

IUPAC2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C14H10N2O2S2/c17-12(18)7-19-13-10-6-11(9-4-2-1-3-5-9)20-14(10)16-8-15-13/h1-6,8H,7H2,(H,17,18)
InChIKeyCLMDSUMBQJGJOH-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.54
Rot. Bonds4

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

2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (PubChem CID 725214) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
PubChem CID725214
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C14H10N2O2S2/c17-12(18)7-19-13-10-6-11(9-4-2-1-3-5-9)20-14(10)16-8-15-13/h1-6,8H,7H2,(H,17,18)
InChIKeyCLMDSUMBQJGJOH-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (CID 725214) is 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is O=C(O)CSc1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is CLMDSUMBQJGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c17-12(18)7-19-13-10-6-11(9-4-2-1-3-5-9)20-14(10)16-8-15-13/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 302.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 725214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).