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

C17H16N2O2S3 — CID 162645212

IUPAC2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(C)Sc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H16N2O2S3/c1-10(2)23-12-5-3-11(4-6-12)14-7-13-16(24-14)17(19-9-18-13)22-8-15(20)21/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyFDKPFFOXUSHHGR-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.04
Rot. Bonds6

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

2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162645212) has the molecular formula C17H16N2O2S3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162645212
Molecular FormulaC17H16N2O2S3
Molecular Weight376.53 g/mol
Exact Mass376.04
IUPAC Name2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(C)Sc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H16N2O2S3/c1-10(2)23-12-5-3-11(4-6-12)14-7-13-16(24-14)17(19-9-18-13)22-8-15(20)21/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyFDKPFFOXUSHHGR-UHFFFAOYSA-N
XLogP5.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162645212) is 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CC(C)Sc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is FDKPFFOXUSHHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S3/c1-10(2)23-12-5-3-11(4-6-12)14-7-13-16(24-14)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-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 376.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).