4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

C13H14N2O3S — CID 2393539

IUPAC4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18)
InChIKeyFZIUJIIOLSRWHE-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.19
Rot. Bonds1

About 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 2393539) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID2393539
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18)
InChIKeyFZIUJIIOLSRWHE-UHFFFAOYSA-N
XLogP2.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 655202
5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 405802
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
3-Methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 2400438
3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester
CID 3239190
2,3,5-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3245705
Ethyl 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate
CID 624191
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
3-Ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid
CID 714409
3-Butyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1642454
3,8-Dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylic acid
CID 3239982
2-(methoxymethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 15025807

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The IUPAC name of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid (CID 2393539) is 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid is Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The InChIKey is FZIUJIIOLSRWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid is sourced from PubChem (CID 2393539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).