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

C15H9N3O2S2 — CID 56669079

IUPAC2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C15H9N3O2S2/c16-6-9-1-3-10(4-2-9)12-5-11-14(22-12)15(18-8-17-11)21-7-13(19)20/h1-5,8H,7H2,(H,19,20)
InChIKeyTWQVHRFBPFODIM-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.41
Rot. Bonds4

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

2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 56669079) has the molecular formula C15H9N3O2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID56669079
Molecular FormulaC15H9N3O2S2
Molecular Weight327.39 g/mol
Exact Mass327.01
IUPAC Name2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C15H9N3O2S2/c16-6-9-1-3-10(4-2-9)12-5-11-14(22-12)15(18-8-17-11)21-7-13(19)20/h1-5,8H,7H2,(H,19,20)
InChIKeyTWQVHRFBPFODIM-UHFFFAOYSA-N
XLogP3.41
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 56669079) is 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is N#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is TWQVHRFBPFODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S2/c16-6-9-1-3-10(4-2-9)12-5-11-14(22-12)15(18-8-17-11)21-7-13(19)20/h1-5,8H,7H2,(H,19,20).
What are the key properties of 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 327.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyanophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 56669079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).