6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid

C13H14N2O2S2 — CID 949047

IUPAC6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid
SMILESCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CS1
InChIInChI=1S/C13H14N2O2S2/c1-13(2)4-8-6(5-18-13)3-7-9(14)10(12(16)17)19-11(7)15-8/h3H,4-5,14H2,1-2H3,(H,16,17)
InChIKeyWHZFAKWATCCZPP-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.14
Rot. Bonds1

About 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid

6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid (PubChem CID 949047) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid
PubChem CID949047
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid
SMILESCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CS1
InChIInChI=1S/C13H14N2O2S2/c1-13(2)4-8-6(5-18-13)3-7-9(14)10(12(16)17)19-11(7)15-8/h3H,4-5,14H2,1-2H3,(H,16,17)
InChIKeyWHZFAKWATCCZPP-UHFFFAOYSA-N
XLogP3.14
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid?
The IUPAC name of 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid (CID 949047) is 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid?
The canonical SMILES for 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid is CC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CS1.
What is the InChIKey of 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid?
The InChIKey is WHZFAKWATCCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-13(2)4-8-6(5-18-13)3-7-9(14)10(12(16)17)19-11(7)15-8/h3H,4-5,14H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid?
6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-12,12-dimethyl-4,11-dithia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 949047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).