4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid

C13H10N2O4S — CID 66285000

IUPAC4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCOC(=O)c1nccc(Sc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H10N2O4S/c1-19-13(18)11-14-7-6-10(15-11)20-9-4-2-8(3-5-9)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyABBZQWSHUCVIRS-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.11
Rot. Bonds4

About 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid

4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 66285000) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID66285000
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCOC(=O)c1nccc(Sc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H10N2O4S/c1-19-13(18)11-14-7-6-10(15-11)20-9-4-2-8(3-5-9)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyABBZQWSHUCVIRS-UHFFFAOYSA-N
XLogP2.11
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-hydroxyphenyl)sulfanylpyrimidine-2-carboxylate
CID 66287135
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
CID 104698475
methyl 4-propan-2-ylpyrimidine-2-carboxylate
CID 59618477
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 61311578
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid (CID 66285000) is 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid is COC(=O)c1nccc(Sc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is ABBZQWSHUCVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-19-13(18)11-14-7-6-10(15-11)20-9-4-2-8(3-5-9)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid?
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid has a molecular weight of 290.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 66285000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).