6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C17H14N4O3S — CID 129220811

IUPAC6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCC(C)c1cc(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccn1
InChIInChI=1S/C17H14N4O3S/c1-8(2)10-7-9(3-5-18-10)21-11-4-6-19-15-12(11)13(20-17(21)24)14(25-15)16(22)23/h3-8H,1-2H3,(H,20,24)(H,22,23)
InChIKeyDPPUCGCLLGQPNA-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.20
Rot. Bonds3

About 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 129220811) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID129220811
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCC(C)c1cc(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccn1
InChIInChI=1S/C17H14N4O3S/c1-8(2)10-7-9(3-5-18-10)21-11-4-6-19-15-12(11)13(20-17(21)24)14(25-15)16(22)23/h3-8H,1-2H3,(H,20,24)(H,22,23)
InChIKeyDPPUCGCLLGQPNA-UHFFFAOYSA-N
XLogP4.20
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 129220811) is 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is CC(C)c1cc(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccn1.
What is the InChIKey of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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 DPPUCGCLLGQPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-8(2)10-7-9(3-5-18-10)21-11-4-6-19-15-12(11)13(20-17(21)24)14(25-15)16(22)23/h3-8H,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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-(2-propan-2-yl-4-pyridinyl)-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 354.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(2-propan-2-yl-4-pyridinyl)-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 129220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).