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

C12H12N2O3S — CID 117275174

IUPAC12-methoxy-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-5-carboxylic acid
SMILESCOc1nc(C)nc2sc3c(c12)CCC3C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-5-13-10(17-2)8-6-3-4-7(12(15)16)9(6)18-11(8)14-5/h7H,3-4H2,1-2H3,(H,15,16)
InChIKeyXZABUHNMCBEXAI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.12
Rot. Bonds2

About 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

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 (PubChem CID 117275174) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-methoxy-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-5-carboxylic acid
PubChem CID117275174
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name12-methoxy-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-5-carboxylic acid
SMILESCOc1nc(C)nc2sc3c(c12)CCC3C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-5-13-10(17-2)8-6-3-4-7(12(15)16)9(6)18-11(8)14-5/h7H,3-4H2,1-2H3,(H,15,16)
InChIKeyXZABUHNMCBEXAI-UHFFFAOYSA-N
XLogP2.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid
CID 117275173
methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
CID 117275155
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
4-cyclobutyl-6-methoxy-2-methylpyrimidine-5-carboxylic acid
CID 82392231
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
CID 9112133
ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
CID 117275160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(C)nc2sc3c(c12)CCC3C(=O)O.
What is the InChIKey of 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?
The InChIKey is XZABUHNMCBEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-5-13-10(17-2)8-6-3-4-7(12(15)16)9(6)18-11(8)14-5/h7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 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?
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 has a molecular weight of 264.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 117275174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).