2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid

C17H16N2O2S2 — CID 3471376

IUPAC2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)O
InChIInChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21)
InChIKeyCCRGYDQNVWXDNZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.62
Rot. Bonds5

About 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid (PubChem CID 3471376) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
PubChem CID3471376
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)O
InChIInChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21)
InChIKeyCCRGYDQNVWXDNZ-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
CID 3471375
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 64668107
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 4070547
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbutanoic acid
CID 102686173
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354905

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid (CID 3471376) is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid is CCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)O.
What is the InChIKey of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The InChIKey is CCRGYDQNVWXDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid has a molecular weight of 344.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid is sourced from PubChem (CID 3471376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).