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

C14H8F2N2O2S2 — CID 162650311

IUPAC2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2cc(-c3ccc(F)c(F)c3)sc12
InChIInChI=1S/C14H8F2N2O2S2/c15-8-2-1-7(3-9(8)16)11-4-10-13(22-11)14(18-6-17-10)21-5-12(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyTVXWLWJCESMJAZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.81
Rot. Bonds4

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

2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162650311) has the molecular formula C14H8F2N2O2S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162650311
Molecular FormulaC14H8F2N2O2S2
Molecular Weight338.36 g/mol
Exact Mass338.00
IUPAC Name2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2cc(-c3ccc(F)c(F)c3)sc12
InChIInChI=1S/C14H8F2N2O2S2/c15-8-2-1-7(3-9(8)16)11-4-10-13(22-11)14(18-6-17-10)21-5-12(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyTVXWLWJCESMJAZ-UHFFFAOYSA-N
XLogP3.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162650311) is 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1ncnc2cc(-c3ccc(F)c(F)c3)sc12.
What is the InChIKey of 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is TVXWLWJCESMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2S2/c15-8-2-1-7(3-9(8)16)11-4-10-13(22-11)14(18-6-17-10)21-5-12(19)20/h1-4,6H,5H2,(H,19,20).
What are the key properties of 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 338.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162650311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).