3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid

C17H14N4O2S — CID 20823956

IUPAC3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
SMILESCNc1nc2cc(-c3cccc(C(=O)O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H14N4O2S/c1-9-8-19-15-14(18-2)20-12-7-13(24-16(12)21(9)15)10-4-3-5-11(6-10)17(22)23/h3-8H,1-2H3,(H,18,20)(H,22,23)
InChIKeyBZXWGXXSVTXQQR-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.66
Rot. Bonds3

About 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid

3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid (PubChem CID 20823956) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
PubChem CID20823956
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
SMILESCNc1nc2cc(-c3cccc(C(=O)O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H14N4O2S/c1-9-8-19-15-14(18-2)20-12-7-13(24-16(12)21(9)15)10-4-3-5-11(6-10)17(22)23/h3-8H,1-2H3,(H,18,20)(H,22,23)
InChIKeyBZXWGXXSVTXQQR-UHFFFAOYSA-N
XLogP3.66
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid?
The IUPAC name of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid (CID 20823956) is 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid.
What is the SMILES notation for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid?
The canonical SMILES for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid is CNc1nc2cc(-c3cccc(C(=O)O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid?
The InChIKey is BZXWGXXSVTXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-9-8-19-15-14(18-2)20-12-7-13(24-16(12)21(9)15)10-4-3-5-11(6-10)17(22)23/h3-8H,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid?
3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid is sourced from PubChem (CID 20823956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).