6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C20H12N4O3S — CID 129220760

IUPAC6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccn2)c1
InChIInChI=1S/C20H12N4O3S/c25-19(26)17-16-15-14(7-9-22-18(15)28-17)24(20(27)23-16)12-5-3-4-11(10-12)13-6-1-2-8-21-13/h1-10H,(H,23,27)(H,25,26)
InChIKeyHVDCRUOQKGUKNV-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.74
Rot. Bonds3

About 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 129220760) has the molecular formula C20H12N4O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID129220760
Molecular FormulaC20H12N4O3S
Molecular Weight388.41 g/mol
Exact Mass388.06
IUPAC Name6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccn2)c1
InChIInChI=1S/C20H12N4O3S/c25-19(26)17-16-15-14(7-9-22-18(15)28-17)24(20(27)23-16)12-5-3-4-11(10-12)13-6-1-2-8-21-13/h1-10H,(H,23,27)(H,25,26)
InChIKeyHVDCRUOQKGUKNV-UHFFFAOYSA-N
XLogP4.74
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 129220760) is 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is O=C(O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccn2)c1.
What is the InChIKey of 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is HVDCRUOQKGUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3S/c25-19(26)17-16-15-14(7-9-22-18(15)28-17)24(20(27)23-16)12-5-3-4-11(10-12)13-6-1-2-8-21-13/h1-10H,(H,23,27)(H,25,26).
What are the key properties of 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 388.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 129220760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).