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

C16H12N2O3S2 — CID 162658303

IUPAC2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H12N2O3S2/c1-9(19)10-2-4-11(5-3-10)13-6-12-15(23-13)16(18-8-17-12)22-7-14(20)21/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyGZXYMRLGHGNYBT-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.74
Rot. Bonds5

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

2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162658303) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162658303
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H12N2O3S2/c1-9(19)10-2-4-11(5-3-10)13-6-12-15(23-13)16(18-8-17-12)22-7-14(20)21/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyGZXYMRLGHGNYBT-UHFFFAOYSA-N
XLogP3.74
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162658303) is 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is GZXYMRLGHGNYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c1-9(19)10-2-4-11(5-3-10)13-6-12-15(23-13)16(18-8-17-12)22-7-14(20)21/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 344.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162658303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).