benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine

C18H14N2O4S — CID 139075718

IUPACbenzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine
SMILESO=C(O)c1cccc(C(=O)O)c1.c1cc(Sc2ccncc2)ccn1
InChIInChI=1S/C10H8N2S.C8H6O4/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12)
InChIKeyABRYEDPUMLKUJO-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.71
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine

benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine (PubChem CID 139075718) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine
PubChem CID139075718
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Namebenzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine
SMILESO=C(O)c1cccc(C(=O)O)c1.c1cc(Sc2ccncc2)ccn1
InChIInChI=1S/C10H8N2S.C8H6O4/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12)
InChIKeyABRYEDPUMLKUJO-UHFFFAOYSA-N
XLogP3.71
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[(3,5-Dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 68596111
4-[(Pyridin-2-ylthio)methyl]benzoic acid
CID 685236
5-pyridin-3-ylthiophene-2-carboxylic Acid
CID 4739100
4-(2-Pyridinylthio)benzoic acid
CID 4252880
5-(Pyridin-4-yl)thiophene-2-carboxylic acid
CID 21928576
2-(Pyridin-2-ylsulfanylmethyl)benzoic acid
CID 1505919
5-Carboxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988502
US10266493, Example 2VV
CID 54765492
US10266493, Example 2HHH
CID 54765831
3-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
CID 118902137
2-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
CID 118902146

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine?
The IUPAC name of benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine (CID 139075718) is benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine is O=C(O)c1cccc(C(=O)O)c1.c1cc(Sc2ccncc2)ccn1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine?
The InChIKey is ABRYEDPUMLKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S.C8H6O4/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine?
benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine has a molecular weight of 354.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;4-pyridin-4-ylsulfanylpyridine is sourced from PubChem (CID 139075718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).