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

C15H11FN2O2S3 — CID 162654613

IUPAC2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIInChI=1S/C15H11FN2O2S3/c1-21-11-3-2-8(4-9(11)16)12-5-10-14(23-12)15(18-7-17-10)22-6-13(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyMBVVAHWIXVFNDQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.40
Rot. Bonds5

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

2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162654613) has the molecular formula C15H11FN2O2S3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162654613
Molecular FormulaC15H11FN2O2S3
Molecular Weight366.46 g/mol
Exact Mass366.00
IUPAC Name2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIInChI=1S/C15H11FN2O2S3/c1-21-11-3-2-8(4-9(11)16)12-5-10-14(23-12)15(18-7-17-10)22-6-13(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyMBVVAHWIXVFNDQ-UHFFFAOYSA-N
XLogP4.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162654613) is 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F.
What is the InChIKey of 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is MBVVAHWIXVFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S3/c1-21-11-3-2-8(4-9(11)16)12-5-10-14(23-12)15(18-7-17-10)22-6-13(19)20/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 366.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162654613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).