4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid

C14H8BrN3O2S — CID 115382335

IUPAC4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc2nccnc2n1
InChIInChI=1S/C14H8BrN3O2S/c15-8-1-2-9(14(19)20)11(7-8)21-12-4-3-10-13(18-12)17-6-5-16-10/h1-7H,(H,19,20)
InChIKeyANQDQNPEWFTYDU-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.64
Rot. Bonds3

About 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid

4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid (PubChem CID 115382335) has the molecular formula C14H8BrN3O2S and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
PubChem CID115382335
Molecular FormulaC14H8BrN3O2S
Molecular Weight362.21 g/mol
Exact Mass360.95
IUPAC Name4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc2nccnc2n1
InChIInChI=1S/C14H8BrN3O2S/c15-8-1-2-9(14(19)20)11(7-8)21-12-4-3-10-13(18-12)17-6-5-16-10/h1-7H,(H,19,20)
InChIKeyANQDQNPEWFTYDU-UHFFFAOYSA-N
XLogP3.64
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 82972470
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 115382355
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid (CID 115382335) is 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid is O=C(O)c1ccc(Br)cc1Sc1ccc2nccnc2n1.
What is the InChIKey of 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid?
The InChIKey is ANQDQNPEWFTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O2S/c15-8-1-2-9(14(19)20)11(7-8)21-12-4-3-10-13(18-12)17-6-5-16-10/h1-7H,(H,19,20).
What are the key properties of 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid?
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid has a molecular weight of 362.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid is sourced from PubChem (CID 115382335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).