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

C16H14N2O2S2 — CID 162653678

IUPAC2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCCc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-2-10-3-5-11(6-4-10)13-7-12-15(22-13)16(18-9-17-12)21-8-14(19)20/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyGCWXAHYZWZAJLV-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.10
Rot. Bonds5

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

2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162653678) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162653678
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCCc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-2-10-3-5-11(6-4-10)13-7-12-15(22-13)16(18-9-17-12)21-8-14(19)20/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyGCWXAHYZWZAJLV-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sgc-stk17B-1
CID 145994861
Ttp 22
CID 1536915
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
Methyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 856427
2-({5-Phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 724891
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
({6-[4-(Methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 56675920
2-[6-(4-Cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
CID 146680878
2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
CID 744736
3-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
CID 1277376
Methyl 2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]acetate
CID 2777588
4-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 7503613

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162653678) is 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CCc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is GCWXAHYZWZAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-2-10-3-5-11(6-4-10)13-7-12-15(22-13)16(18-9-17-12)21-8-14(19)20/h3-7,9H,2,8H2,1H3,(H,19,20).
What are the key properties of 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 330.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162653678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).