6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid

C14H10ClN3O2S — CID 175600362

IUPAC6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C(O)c1ncc2c(Cl)nc(SCc3ccccc3)cn12
InChIInChI=1S/C14H10ClN3O2S/c15-12-10-6-16-13(14(19)20)18(10)7-11(17-12)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
InChIKeyNVJBNVDGKYMFSR-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.37
Rot. Bonds4

About 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid

6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 175600362) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID175600362
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C(O)c1ncc2c(Cl)nc(SCc3ccccc3)cn12
InChIInChI=1S/C14H10ClN3O2S/c15-12-10-6-16-13(14(19)20)18(10)7-11(17-12)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
InChIKeyNVJBNVDGKYMFSR-UHFFFAOYSA-N
XLogP3.37
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzylsulfanyl-2-chloropyridin-3-amine
CID 177315532
4-benzylsulfanyl-2-chloropyrimidine
CID 51033897
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
4-benzylsulfanyl-1-methylimidazole
CID 19810957
3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid
CID 154740570
2-benzylsulfanyl-4-chloro-5-iodopyrimidine
CID 91469234
2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 16772623
3-benzylsulfanyl-8-chloro-1,7-naphthyridine
CID 86687547
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
4-benzylsulfanyltriazol-1-amine
CID 21423107
tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134942993

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid (CID 175600362) is 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid is O=C(O)c1ncc2c(Cl)nc(SCc3ccccc3)cn12.
What is the InChIKey of 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is NVJBNVDGKYMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-12-10-6-16-13(14(19)20)18(10)7-11(17-12)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20).
What are the key properties of 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid?
6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-chloroimidazo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 175600362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).