6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C17H12N4O2S — CID 70885334

IUPAC6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)c1ncn2c1CN=C(c1ccccn1)c1cc(S)ccc1-2
InChIInChI=1S/C17H12N4O2S/c22-17(23)16-14-8-19-15(12-3-1-2-6-18-12)11-7-10(24)4-5-13(11)21(14)9-20-16/h1-7,9,24H,8H2,(H,22,23)
InChIKeyPROLENWKLAJJAW-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.61
Rot. Bonds2

About 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 70885334) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID70885334
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)c1ncn2c1CN=C(c1ccccn1)c1cc(S)ccc1-2
InChIInChI=1S/C17H12N4O2S/c22-17(23)16-14-8-19-15(12-3-1-2-6-18-12)11-7-10(24)4-5-13(11)21(14)9-20-16/h1-7,9,24H,8H2,(H,22,23)
InChIKeyPROLENWKLAJJAW-UHFFFAOYSA-N
XLogP2.61
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-(1-bicyclo[1.1.1]pentanyl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439797
6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 153499513
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone
CID 25262252
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
trimethyl-[2-[3-(1,3-oxazol-5-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]silane
CID 140848214
ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
CID 21266012
8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;8-(1-bicyclo[1.1.1]pentanyl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 158159564
2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065277
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439791
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 51035166

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 70885334) is 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is O=C(O)c1ncn2c1CN=C(c1ccccn1)c1cc(S)ccc1-2.
What is the InChIKey of 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is PROLENWKLAJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-17(23)16-14-8-19-15(12-3-1-2-6-18-12)11-7-10(24)4-5-13(11)21(14)9-20-16/h1-7,9,24H,8H2,(H,22,23).
What are the key properties of 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 70885334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).