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

C17H16N2O2S2 — CID 162649265

IUPAC2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(C)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H16N2O2S2/c1-10(2)11-3-5-12(6-4-11)14-7-13-16(23-14)17(19-9-18-13)22-8-15(20)21/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyHFBSMDMONSBYHP-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.66
Rot. Bonds5

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

2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162649265) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162649265
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(C)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H16N2O2S2/c1-10(2)11-3-5-12(6-4-11)14-7-13-16(23-14)17(19-9-18-13)22-8-15(20)21/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyHFBSMDMONSBYHP-UHFFFAOYSA-N
XLogP4.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162649265) is 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CC(C)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is HFBSMDMONSBYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-10(2)11-3-5-12(6-4-11)14-7-13-16(23-14)17(19-9-18-13)22-8-15(20)21/h3-7,9-10H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 344.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).