10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid

C12H12N2O3S — CID 82025573

IUPAC10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
SMILESCc1nc2sc3c(c2c(=O)n1C)C(C(=O)O)CC3
InChIInChI=1S/C12H12N2O3S/c1-5-13-10-9(11(15)14(5)2)8-6(12(16)17)3-4-7(8)18-10/h6H,3-4H2,1-2H3,(H,16,17)
InChIKeyODEMJGVJYORYDE-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.42
Rot. Bonds1

About 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid

10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid (PubChem CID 82025573) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid.

Molecular Properties

Compound Name10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
PubChem CID82025573
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
SMILESCc1nc2sc3c(c2c(=O)n1C)C(C(=O)O)CC3
InChIInChI=1S/C12H12N2O3S/c1-5-13-10-9(11(15)14(5)2)8-6(12(16)17)3-4-7(8)18-10/h6H,3-4H2,1-2H3,(H,16,17)
InChIKeyODEMJGVJYORYDE-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid with MolForge

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Related Compounds

11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025562
11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025554
1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 39081281
ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 25021137
N-benzyl-N,2,3,5-tetramethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23766608
N-benzyl-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084664
2,3-dimethyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-4-carboxylic acid
CID 83906435
ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 40637666
12-methoxy-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-5-carboxylic acid
CID 117275174
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773
2,3,5-trimethyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 52985518
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690854

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The IUPAC name of 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid (CID 82025573) is 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid.
What is the SMILES notation for 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The canonical SMILES for 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid is Cc1nc2sc3c(c2c(=O)n1C)C(C(=O)O)CC3.
What is the InChIKey of 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The InChIKey is ODEMJGVJYORYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-5-13-10-9(11(15)14(5)2)8-6(12(16)17)3-4-7(8)18-10/h6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid is sourced from PubChem (CID 82025573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).