4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

C12H12N2O3S — CID 176994768

IUPAC4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3C
InChIInChI=1S/C12H12N2O3S/c1-5-3-4-14-9(5)13-10-7(11(14)15)6(2)8(18-10)12(16)17/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyPXLJXNTVXSWPDG-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.97
Rot. Bonds1

About 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 176994768) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.

Molecular Properties

Compound Name4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID176994768
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3C
InChIInChI=1S/C12H12N2O3S/c1-5-3-4-14-9(5)13-10-7(11(14)15)6(2)8(18-10)12(16)17/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyPXLJXNTVXSWPDG-UHFFFAOYSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 3239190
(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
CID 6150196
5-methyl-3-[(5-methyloxolan-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 103135274
5-methyl-3-(3-methylpiperidin-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 110278093
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 39081281
4-methyl-N-(2-methylcyclohexyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520874
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583899
acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
CID 176994807
[(3S)-2-oxooxolan-3-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583799
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
N-cycloheptyl-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51287181

Frequently Asked Questions

What is the IUPAC name of 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The IUPAC name of 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (CID 176994768) is 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.
What is the SMILES notation for 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The canonical SMILES for 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3C.
What is the InChIKey of 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The InChIKey is PXLJXNTVXSWPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-5-3-4-14-9(5)13-10-7(11(14)15)6(2)8(18-10)12(16)17/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is sourced from PubChem (CID 176994768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).