3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid

C13H10N2O4S — CID 66456271

IUPAC3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCOC(=O)c1cncc(Sc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H10N2O4S/c1-19-13(18)10-6-14-7-11(15-10)20-9-4-2-3-8(5-9)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyNWFPJVZVRFCVMV-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.11
Rot. Bonds4

About 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid

3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid (PubChem CID 66456271) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
PubChem CID66456271
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCOC(=O)c1cncc(Sc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H10N2O4S/c1-19-13(18)10-6-14-7-11(15-10)20-9-4-2-3-8(5-9)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyNWFPJVZVRFCVMV-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 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66456409
methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373
methyl 5-phenylsulfanylpyrazine-2-carboxylate
CID 103772075
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
CID 18327463
methyl 3-fluorosulfanylbenzoate
CID 139540027

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid (CID 66456271) is 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid is COC(=O)c1cncc(Sc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid?
The InChIKey is NWFPJVZVRFCVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-19-13(18)10-6-14-7-11(15-10)20-9-4-2-3-8(5-9)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid?
3-(6-methoxycarbonylpyrazin-2-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 3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 66456271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).